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

C20H21FN4O3S — CID 135799534

IUPAC2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H21FN4O3S/c21-15-6-8-16(9-7-15)29(27,28)25-11-3-10-24(12-13-25)14-19-22-18-5-2-1-4-17(18)20(26)23-19/h1-2,4-9H,3,10-14H2,(H,22,23,26)
InChIKeyGGLVBQJYXUKMKX-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.96
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135799534) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135799534
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H21FN4O3S/c21-15-6-8-16(9-7-15)29(27,28)25-11-3-10-24(12-13-25)14-19-22-18-5-2-1-4-17(18)20(26)23-19/h1-2,4-9H,3,10-14H2,(H,22,23,26)
InChIKeyGGLVBQJYXUKMKX-UHFFFAOYSA-N
XLogP1.96
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
CID 135777236
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582
4-fluoro-N-[(2S)-1-oxo-1-[4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 135960547
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 135940479
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one (CID 135799534) is 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is GGLVBQJYXUKMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-15-6-8-16(9-7-15)29(27,28)25-11-3-10-24(12-13-25)14-19-22-18-5-2-1-4-17(18)20(26)23-19/h1-2,4-9H,3,10-14H2,(H,22,23,26).
What are the key properties of 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 416.48 g/mol, XLogP of 1.96, 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]-3H-quinazolin-4-one is sourced from PubChem (CID 135799534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).