(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

C22H22F3N3O2 — CID 99749097

IUPAC(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C22H22F3N3O2/c1-27-18-12-14(20(29)26-16-7-5-6-15(13-16)22(23,24)25)9-10-17(18)21(30)28-11-4-2-3-8-19(27)28/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyXIRQDXXLASMUTL-IBGZPJMESA-N
MW417.43 g/mol
LogP4.75
Rot. Bonds2

About (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749097) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99749097
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCN1c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C22H22F3N3O2/c1-27-18-12-14(20(29)26-16-7-5-6-15(13-16)22(23,24)25)9-10-17(18)21(30)28-11-4-2-3-8-19(27)28/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyXIRQDXXLASMUTL-IBGZPJMESA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

(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
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749532
N-(3,5-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91917746
(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-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
(3aR)-N-(3-methoxyphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748739
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
N-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055
(3aR)-N-(3,4-dimethylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99748792
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99751053
(3aS)-N-(3-fluoro-4-methylphenyl)-4-methyl-9-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxamide
CID 99751034

Frequently Asked Questions

What is the IUPAC name of (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 99749097) is (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21.
What is the InChIKey of (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is XIRQDXXLASMUTL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-27-18-12-14(20(29)26-16-7-5-6-15(13-16)22(23,24)25)9-10-17(18)21(30)28-11-4-2-3-8-19(27)28/h5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).