Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl 7-oxo-9-(3-phenylpropoxy)-3-(pyrazine-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 323256
Molecular Formular: C25H26N4O5
Molecular Mass: 462.49774
Monoisotopic Mass: 462.19031995
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1nccnc1)CC2)OCCCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnccn1
InChI:
InChI=1S/C25H26N4O5/c1-33-25(32)23-20-9-12-28(24(31)19-17-26-10-11-27-19)13-14-29(20)22(30)16-21(23)34-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16-17H,5,8-9,12-15H2,1H3
InChIKey:
IGYLZCJURIMQOV-UHFFFAOYSA-N

Cite this record

CBID:323256 http://www.chembase.cn/molecule-323256.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-oxo-9-(3-phenylpropoxy)-3-(pyrazine-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 7-oxo-9-(3-phenylpropoxy)-3-(pyrazine-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 7-oxo-9-(3-phenylpropoxy)-3-(2-pyrazinylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11407312 external link Add to cart
Data Source Data ID Price
ChemBridge
11407312 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.0102541  LogD (pH = 7.4) 1.0102544 
Log P 1.0102544  Molar Refractivity 126.5643 cm3
Polarizability 47.44734 Å3 Polar Surface Area 101.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.42  LOG S -4.23 
Polar Surface Area 103.62 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle