(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

C23H27N3O3 — CID 99749232

IUPAC(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)cc1
InChIInChI=1S/C23H27N3O3/c1-3-29-18-11-9-17(10-12-18)24-22(27)16-8-13-19-20(15-16)25(2)21-7-5-4-6-14-26(21)23(19)28/h8-13,15,21H,3-7,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyMADMDABDECSQNT-OAQYLSRUSA-N
MW393.49 g/mol
LogP4.13
Rot. Bonds4

About (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99749232) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99749232
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)cc1
InChIInChI=1S/C23H27N3O3/c1-3-29-18-11-9-17(10-12-18)24-22(27)16-8-13-19-20(15-16)25(2)21-7-5-4-6-14-26(21)23(19)28/h8-13,15,21H,3-7,14H2,1-2H3,(H,24,27)/t21-/m1/s1
InChIKeyMADMDABDECSQNT-OAQYLSRUSA-N
XLogP4.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907476
(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759063
N-(4-chlorophenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809838
(5aS)-N-(4-bromophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749609
N-(4-cyanophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054039
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
5-methyl-11-oxo-N-(4-sulfamoylphenyl)-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054064
(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-(3-chloro-4-methylphenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054055

Frequently Asked Questions

What is the IUPAC name of (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 99749232) is (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)N(C)[C@H]2CCCCCN2C3=O)cc1.
What is the InChIKey of (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is MADMDABDECSQNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-29-18-11-9-17(10-12-18)24-22(27)16-8-13-19-20(15-16)25(2)21-7-5-4-6-14-26(21)23(19)28/h8-13,15,21H,3-7,14H2,1-2H3,(H,24,27)/t21-/m1/s1.
What are the key properties of (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99749232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).