2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one

C22H23F2N7O2 — CID 126500236

IUPAC2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCCN(C(=O)c3c(F)cccc3N3N=CCN3)CC2)Nc2ccc(F)cc21
InChIInChI=1S/C22H23F2N7O2/c23-14-5-6-17-15(13-14)20(32)28-22(27-17)30-10-2-9-29(11-12-30)21(33)19-16(24)3-1-4-18(19)31-25-7-8-26-31/h1,3-7,13,22,26-27H,2,8-12H2,(H,28,32)
InChIKeyKBRQFRCPFTWOND-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one

2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 126500236) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one
PubChem CID126500236
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCCN(C(=O)c3c(F)cccc3N3N=CCN3)CC2)Nc2ccc(F)cc21
InChIInChI=1S/C22H23F2N7O2/c23-14-5-6-17-15(13-14)20(32)28-22(27-17)30-10-2-9-29(11-12-30)21(33)19-16(24)3-1-4-18(19)31-25-7-8-26-31/h1,3-7,13,22,26-27H,2,8-12H2,(H,28,32)
InChIKeyKBRQFRCPFTWOND-UHFFFAOYSA-N
XLogP1.56
TPSA92.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Related Compounds

[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
2-[4-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-5-methyl-1,4-diazepan-1-yl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
CID 145233993
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119307957
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
[4-(azetidin-3-yl)piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015953
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one (CID 126500236) is 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(N2CCCN(C(=O)c3c(F)cccc3N3N=CCN3)CC2)Nc2ccc(F)cc21.
What is the InChIKey of 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is KBRQFRCPFTWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c23-14-5-6-17-15(13-14)20(32)28-22(27-17)30-10-2-9-29(11-12-30)21(33)19-16(24)3-1-4-18(19)31-25-7-8-26-31/h1,3-7,13,22,26-27H,2,8-12H2,(H,28,32).
What are the key properties of 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 455.47 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,5-dihydrotriazol-2-yl)-6-fluorobenzoyl]-1,4-diazepan-1-yl]-6-fluoro-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 126500236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).