2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one

C21H23FN4O3S — CID 135777236

IUPAC2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H23FN4O3S/c1-15-4-2-5-18-20(15)23-19(24-21(18)27)14-25-10-3-11-26(13-12-25)30(28,29)17-8-6-16(22)7-9-17/h2,4-9H,3,10-14H2,1H3,(H,23,24,27)
InChIKeyXNPHWHOKFCUQMN-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.27
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one

2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135777236) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135777236
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H23FN4O3S/c1-15-4-2-5-18-20(15)23-19(24-21(18)27)14-25-10-3-11-26(13-12-25)30(28,29)17-8-6-16(22)7-9-17/h2,4-9H,3,10-14H2,1H3,(H,23,24,27)
InChIKeyXNPHWHOKFCUQMN-UHFFFAOYSA-N
XLogP2.27
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875306
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetyl]imidazolidin-2-one
CID 9450840
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 135940479
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one (CID 135777236) is 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is XNPHWHOKFCUQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-15-4-2-5-18-20(15)23-19(24-21(18)27)14-25-10-3-11-26(13-12-25)30(28,29)17-8-6-16(22)7-9-17/h2,4-9H,3,10-14H2,1H3,(H,23,24,27).
What are the key properties of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 430.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135777236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).