8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one

C18H14F3N3O3S — CID 164822987

IUPAC8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(S(=O)(=O)N3CCC(F)(F)C3)cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C18H14F3N3O3S/c19-13-3-1-11(2-4-13)12-7-14-16(22-10-23-17(14)25)15(8-12)28(26,27)24-6-5-18(20,21)9-24/h1-4,7-8,10H,5-6,9H2,(H,22,23,25)
InChIKeyOLMVVDHLGHDWGM-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.76
Rot. Bonds3

About 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one

8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one (PubChem CID 164822987) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one
PubChem CID164822987
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(S(=O)(=O)N3CCC(F)(F)C3)cc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C18H14F3N3O3S/c19-13-3-1-11(2-4-13)12-7-14-16(22-10-23-17(14)25)15(8-12)28(26,27)24-6-5-18(20,21)9-24/h1-4,7-8,10H,5-6,9H2,(H,22,23,25)
InChIKeyOLMVVDHLGHDWGM-UHFFFAOYSA-N
XLogP2.76
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one?
The IUPAC name of 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one (CID 164822987) is 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one is O=c1[nH]cnc2c(S(=O)(=O)N3CCC(F)(F)C3)cc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one?
The InChIKey is OLMVVDHLGHDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-13-3-1-11(2-4-13)12-7-14-16(22-10-23-17(14)25)15(8-12)28(26,27)24-6-5-18(20,21)9-24/h1-4,7-8,10H,5-6,9H2,(H,22,23,25).
What are the key properties of 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one?
8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one has a molecular weight of 409.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluoropyrrolidin-1-yl)sulfonyl-6-(4-fluorophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 164822987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).