(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C22H26FN3O2S — CID 169154625

IUPAC(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1
InChIInChI=1S/C22H26FN3O2S/c1-13-10-17(14(2)25-29(28)22(3,4)5)19-18(11-13)21(27)26(6)20(24-19)15-8-7-9-16(23)12-15/h7-12,14,25H,1-6H3/t14-,29-/m1/s1
InChIKeyVCBKAMHYBHCWTL-IZPCHGGPSA-N
MW415.53 g/mol
LogP4.16
Rot. Bonds4

About (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154625) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169154625
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1
InChIInChI=1S/C22H26FN3O2S/c1-13-10-17(14(2)25-29(28)22(3,4)5)19-18(11-13)21(27)26(6)20(24-19)15-8-7-9-16(23)12-15/h7-12,14,25H,1-6H3/t14-,29-/m1/s1
InChIKeyVCBKAMHYBHCWTL-IZPCHGGPSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
CID 135460986
HDAC6-IN-4b
CID 71811295
5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione
CID 138393353
2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)cyclopent-1-enyl)-8-methylquinazolin-4(3H)-one
CID 135423306
2-(3-(4-(4-fluorophenyl)piperidin-1-yl)cyclopent-1-enyl)-8-methylquinazolin-4(3H)-one
CID 136104481
2-[3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 136446087
N~1~-(2,5-difluorobenzyl)-3-(3,8-dimethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propanamide
CID 53159174
(6E)-6-[(4-fluorophenyl)methylidene]-2-methyl-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 44407438
2-fluoro-11-oxo-N-(2-phenylpropyl)-11H-pyrido[2,1-b]quinazoline-6-carboxamide
CID 46397310
3-[1-(4-Fluorobenzenesulfonyl)piperidin-4-YL]-6-methyl-3,4-dihydroquinazolin-4-one
CID 53113929
3-[1-(3-Fluorobenzenesulfonyl)piperidin-4-YL]-6-methyl-3,4-dihydroquinazolin-4-one
CID 53113946
3-[1-(2-Fluorobenzenesulfonyl)piperidin-4-YL]-6-methyl-3,4-dihydroquinazolin-4-one
CID 53113952

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154625) is (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc(F)c3)n(C)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VCBKAMHYBHCWTL-IZPCHGGPSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-13-10-17(14(2)25-29(28)22(3,4)5)19-18(11-13)21(27)26(6)20(24-19)15-8-7-9-16(23)12-15/h7-12,14,25H,1-6H3/t14-,29-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 415.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).