[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid

C20H18FN3O5S — CID 118677826

IUPAC[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
SMILESCS(=O)(=O)c1cccc2nc(C(NC(=O)O)C3CC3)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C20H18FN3O5S/c1-30(28,29)15-7-3-6-14-16(15)19(25)24(13-5-2-4-12(21)10-13)18(22-14)17(11-8-9-11)23-20(26)27/h2-7,10-11,17,23H,8-9H2,1H3,(H,26,27)
InChIKeyWOAWDGQGPRJSPM-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.65
Rot. Bonds5

About [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid

[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid (PubChem CID 118677826) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
PubChem CID118677826
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid
SMILESCS(=O)(=O)c1cccc2nc(C(NC(=O)O)C3CC3)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C20H18FN3O5S/c1-30(28,29)15-7-3-6-14-16(15)19(25)24(13-5-2-4-12(21)10-13)18(22-14)17(11-8-9-11)23-20(26)27/h2-7,10-11,17,23H,8-9H2,1H3,(H,26,27)
InChIKeyWOAWDGQGPRJSPM-UHFFFAOYSA-N
XLogP2.65
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(S)-cyclopropyl-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamate
CID 140810104
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
CID 90235469
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-methylsulfonylquinazolin-4-one
CID 90235952
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677574
1-[5-fluoro-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethylcarbamic acid
CID 67434371
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid?
The IUPAC name of [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid (CID 118677826) is [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid.
What is the SMILES notation for [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid?
The canonical SMILES for [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid is CS(=O)(=O)c1cccc2nc(C(NC(=O)O)C3CC3)n(-c3cccc(F)c3)c(=O)c12.
What is the InChIKey of [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid?
The InChIKey is WOAWDGQGPRJSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-30(28,29)15-7-3-6-14-16(15)19(25)24(13-5-2-4-12(21)10-13)18(22-14)17(11-8-9-11)23-20(26)27/h2-7,10-11,17,23H,8-9H2,1H3,(H,26,27).
What are the key properties of [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid?
[cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid has a molecular weight of 431.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[3-(3-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 118677826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).