[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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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).