(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

C20H20FN3O2 — CID 99751034

IUPAC(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1F
InChIInChI=1S/C20H20FN3O2/c1-12-5-7-14(11-16(12)21)22-19(25)13-6-8-15-17(10-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyXJOJDIWMBDNIPB-SFHVURJKSA-N
MW353.40 g/mol
LogP3.40
Rot. Bonds2

About (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide

(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 99751034) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID99751034
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1F
InChIInChI=1S/C20H20FN3O2/c1-12-5-7-14(11-16(12)21)22-19(25)13-6-8-15-17(10-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyXJOJDIWMBDNIPB-SFHVURJKSA-N
XLogP3.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749532
(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
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
N-(3,5-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91917746
N-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589
N-(4-ethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 122172203
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 91907429
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
(5aR)-5-methyl-N-(3-methylphenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749186
(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759058

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide (CID 99751034) is (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCN2C3=O)cc1F.
What is the InChIKey of (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is XJOJDIWMBDNIPB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12-5-7-14(11-16(12)21)22-19(25)13-6-8-15-17(10-13)23(2)18-4-3-9-24(18)20(15)26/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide?
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 99751034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).