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

C21H23FN4O3S — CID 135968881

IUPAC2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O3S/c1-15(20-23-19-6-3-2-5-18(19)21(27)24-20)25-11-4-12-26(14-13-25)30(28,29)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24,27)/t15-/m1/s1
InChIKeyZDOMZTAEDOPKEF-OAHLLOKOSA-N
MW430.51 g/mol
LogP2.52
Rot. Bonds4

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

2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135968881) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135968881
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O3S/c1-15(20-23-19-6-3-2-5-18(19)21(27)24-20)25-11-4-12-26(14-13-25)30(28,29)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24,27)/t15-/m1/s1
InChIKeyZDOMZTAEDOPKEF-OAHLLOKOSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135893529
2-[(1S)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808760
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846060
2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135941959
2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135927456
2-[(1R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135954337
2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135922423
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 92753675

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one (CID 135968881) is 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ZDOMZTAEDOPKEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-15(20-23-19-6-3-2-5-18(19)21(27)24-20)25-11-4-12-26(14-13-25)30(28,29)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24,27)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 430.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135968881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).