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

C24H29N3O3 — CID 91907476

IUPACN-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCCCN2C3=O)cc1
InChIInChI=1S/C24H29N3O3/c1-3-26-21-16-17(23(28)25-18-10-12-19(13-11-18)30-4-2)9-14-20(21)24(29)27-15-7-5-6-8-22(26)27/h9-14,16,22H,3-8,15H2,1-2H3,(H,25,28)
InChIKeyWTHRTPAYNCDLNM-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.52
Rot. Bonds5

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

N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 91907476) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID91907476
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCCCN2C3=O)cc1
InChIInChI=1S/C24H29N3O3/c1-3-26-21-16-17(23(28)25-18-10-12-19(13-11-18)30-4-2)9-14-20(21)24(29)27-15-7-5-6-8-22(26)27/h9-14,16,22H,3-8,15H2,1-2H3,(H,25,28)
InChIKeyWTHRTPAYNCDLNM-UHFFFAOYSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5aR)-N-(4-ethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759063
(5aR)-N-(4-ethoxyphenyl)-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749232
N-(4-carbamoylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054100
N-(4-chlorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054097
N-(3,5-dimethylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054111
N-(3,4-dimethoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054107
N-(3,5-difluorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907607
(5aS)-5-ethyl-N-(4-morpholin-4-ylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99759064
N-(3-chlorophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907465
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99751053
N-(3-bromophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907525
(5aS)-N-(3-chloro-4-methoxyphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749630

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 91907476) is N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)C2CCCCCN2C3=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is WTHRTPAYNCDLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-26-21-16-17(23(28)25-18-10-12-19(13-11-18)30-4-2)9-14-20(21)24(29)27-15-7-5-6-8-22(26)27/h9-14,16,22H,3-8,15H2,1-2H3,(H,25,28).
What are the key properties of N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 91907476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).