(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

C20H19F2N3O2 — CID 99749532

IUPAC(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C(=O)N2CCCC[C@@H]21
InChIInChI=1S/C20H19F2N3O2/c1-24-17-10-12(19(26)23-13-6-8-15(21)16(22)11-13)5-7-14(17)20(27)25-9-3-2-4-18(24)25/h5-8,10-11,18H,2-4,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYDRAKNOOLCHQOH-GOSISDBHSA-N
MW371.39 g/mol
LogP3.62
Rot. Bonds2

About (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749532) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
PubChem CID99749532
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C(=O)N2CCCC[C@@H]21
InChIInChI=1S/C20H19F2N3O2/c1-24-17-10-12(19(26)23-13-6-8-15(21)16(22)11-13)5-7-14(17)20(27)25-9-3-2-4-18(24)25/h5-8,10-11,18H,2-4,9H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYDRAKNOOLCHQOH-GOSISDBHSA-N
XLogP3.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

(5aS)-N-(4-fluoro-3-methylphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749428
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034
N-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
N-(3,5-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91917746
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759058
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749186
N-(4-cyanophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054039
5-methyl-11-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054064

Frequently Asked Questions

What is the IUPAC name of (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99749532) is (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C(=O)N2CCCC[C@@H]21.
What is the InChIKey of (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
The InChIKey is YDRAKNOOLCHQOH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-24-17-10-12(19(26)23-13-6-8-15(21)16(22)11-13)5-7-14(17)20(27)25-9-3-2-4-18(24)25/h5-8,10-11,18H,2-4,9H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).