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

C23H26ClN3O2 — CID 91907535

IUPACN-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C23H26ClN3O2/c1-3-26-20-14-16(22(28)25-19-11-9-17(24)13-15(19)2)8-10-18(20)23(29)27-12-6-4-5-7-21(26)27/h8-11,13-14,21H,3-7,12H2,1-2H3,(H,25,28)
InChIKeyJKDHAVKVEOQRBP-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.08
Rot. Bonds3

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

N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 91907535) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID91907535
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C23H26ClN3O2/c1-3-26-20-14-16(22(28)25-19-11-9-17(24)13-15(19)2)8-10-18(20)23(29)27-12-6-4-5-7-21(26)27/h8-11,13-14,21H,3-7,12H2,1-2H3,(H,25,28)
InChIKeyJKDHAVKVEOQRBP-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 91907535) is N-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)Nc3ccc(Cl)cc3C)ccc2C(=O)N2CCCCCC21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is JKDHAVKVEOQRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-3-26-20-14-16(22(28)25-19-11-9-17(24)13-15(19)2)8-10-18(20)23(29)27-12-6-4-5-7-21(26)27/h8-11,13-14,21H,3-7,12H2,1-2H3,(H,25,28).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 91907535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).