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3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea

ChemBase ID: 340357
Molecular Formular: C17H19FN4O3
Molecular Mass: 346.3561632
Monoisotopic Mass: 346.14411871
SMILES and InChIs

SMILES:
N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(F)ccc1)CCC3
Canonical SMILES:
O=C(Nc1cccc(c1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
InChI:
InChI=1S/C17H19FN4O3/c18-10-3-1-4-11(7-10)19-17(25)20-12-8-14-16(24)21-6-2-5-13(21)15(23)22(14)9-12/h1,3-4,7,12-14H,2,5-6,8-9H2,(H2,19,20,25)/t12-,13+,14-/m0/s1
InChIKey:
MVJYVFDRHWTPCY-MJBXVCDLSA-N

Cite this record

CBID:340357 http://www.chembase.cn/molecule-340357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea
IUPAC Traditional name
3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-fluorophenyl)urea
Synonyms
N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(3-fluorophenyl)urea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13861586 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.997091  H Acceptors
H Donor LogD (pH = 5.5) 0.086961254 
LogD (pH = 7.4) 0.08696023  Log P 0.08696127 
Molar Refractivity 87.7404 cm3 Polarizability 32.950863 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.4  LOG S -2.07 
Polar Surface Area 81.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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