6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one

C23H22FN7O2 — CID 137137550

IUPAC6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H22FN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32)
InChIKeyXTVWSQXUHKZHFV-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.30
Rot. Bonds3

About 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one

6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 137137550) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID137137550
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H22FN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32)
InChIKeyXTVWSQXUHKZHFV-UHFFFAOYSA-N
XLogP2.30
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

US10196383, Example 2
CID 137137562
2-[5-{[2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-methylpyrimidin-4-ol
CID 136321273
US10196383, Example 5
CID 137137591
US10196383, Example 6
CID 137137592
(R)-(7-Methyl-1,4-diazepan-1-YL)(5-methyl-2-(2H-1,2,3-triazol-2-YL)phenyl)methanone
CID 58386835
N-(4-fluorophenyl)-2-[6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189314
N-(4-fluorophenyl)-2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189315
N-(4-fluorophenyl)-2-[(3R,6S)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189316
N-(4-fluorophenyl)-2-[(3R,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189317
N-(4-fluorophenyl)-2-[(3S,6S)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189318
[2-[2-(4-Fluorophenyl)ethynyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71522461
N-Ethyl-N-{(2S)-4-[2-(4-fluorobenzoyl)hydrazinyl]-4-oxobutan-2-yl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118020512

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 137137550) is 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(F)cc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is XTVWSQXUHKZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32).
What are the key properties of 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one has a molecular weight of 447.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137137550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).