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3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

ChemBase ID: 321672
Molecular Formular: C28H26N4O3
Molecular Mass: 466.53104
Monoisotopic Mass: 466.20049071
SMILES and InChIs

SMILES:
c1(c(=O)n2c(nc1)cccc2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
Canonical SMILES:
O=C(c1cnc2n(c1=O)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
InChI:
InChI=1S/C28H26N4O3/c33-27(24-16-29-26-7-3-4-11-32(26)28(24)34)31-13-14-35-25-9-8-20(15-23(25)19-31)17-30-12-10-21-5-1-2-6-22(21)18-30/h1-9,11,15-16H,10,12-14,17-19H2
InChIKey:
KYHMQVYHAPYTKQ-UHFFFAOYSA-N

Cite this record

CBID:321672 http://www.chembase.cn/molecule-321672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
IUPAC Traditional name
3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
Synonyms
3-{[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11181643 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.5355453  LogD (pH = 7.4) 2.2781875 
Log P 2.8667543  Molar Refractivity 136.1907 cm3
Polarizability 51.006447 Å3 Polar Surface Area 65.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.44  LOG S -3.46 
Polar Surface Area 67.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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