4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C20H21FN6O — CID 155987172

IUPAC4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCCC2C(CCN2c2ncnc3nc[nH]c23)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c21-14-6-4-13(5-7-14)10-27-16-8-9-26(15(16)2-1-3-17(27)28)20-18-19(23-11-22-18)24-12-25-20/h4-7,11-12,15-16H,1-3,8-10H2,(H,22,23,24,25)
InChIKeyPAWYSYMNGABKLF-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.65
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 155987172) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID155987172
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESO=C1CCCC2C(CCN2c2ncnc3nc[nH]c23)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c21-14-6-4-13(5-7-14)10-27-16-8-9-26(15(16)2-1-3-17(27)28)20-18-19(23-11-22-18)24-12-25-20/h4-7,11-12,15-16H,1-3,8-10H2,(H,22,23,24,25)
InChIKeyPAWYSYMNGABKLF-UHFFFAOYSA-N
XLogP2.65
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 155987172) is 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is O=C1CCCC2C(CCN2c2ncnc3nc[nH]c23)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is PAWYSYMNGABKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-14-6-4-13(5-7-14)10-27-16-8-9-26(15(16)2-1-3-17(27)28)20-18-19(23-11-22-18)24-12-25-20/h4-7,11-12,15-16H,1-3,8-10H2,(H,22,23,24,25).
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 380.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-(7H-purin-6-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 155987172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).