(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C16H17ClN4O2 — CID 97076862

IUPAC(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c17-12-7-11(6-5-10(12)8-18)19-16(23)21-9-15(22)20-13-3-1-2-4-14(13)21/h5-7,13-14H,1-4,9H2,(H,19,23)(H,20,22)/t13-,14+/m0/s1
InChIKeyDYCMYKMYXNTLND-UONOGXRCSA-N
MW332.79 g/mol
LogP2.49
Rot. Bonds1

About (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 97076862) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID97076862
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c17-12-7-11(6-5-10(12)8-18)19-16(23)21-9-15(22)20-13-3-1-2-4-14(13)21/h5-7,13-14H,1-4,9H2,(H,19,23)(H,20,22)/t13-,14+/m0/s1
InChIKeyDYCMYKMYXNTLND-UONOGXRCSA-N
XLogP2.49
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 97076862) is (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is N#Cc1ccc(NC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)cc1Cl.
What is the InChIKey of (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is DYCMYKMYXNTLND-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-12-7-11(6-5-10(12)8-18)19-16(23)21-9-15(22)20-13-3-1-2-4-14(13)21/h5-7,13-14H,1-4,9H2,(H,19,23)(H,20,22)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3-chloro-4-cyanophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 97076862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).