(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C23H25ClN4O3 — CID 98337621

IUPAC(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O3/c24-15-10-12-17(13-11-15)25-21(29)14-20-22(30)27-18-8-4-5-9-19(18)28(20)23(31)26-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2,(H,25,29)(H,26,31)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyCHLMOMWZBYUKOB-HSALFYBXSA-N
MW440.93 g/mol
LogP4.01
Rot. Bonds4

About (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 98337621) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID98337621
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O3/c24-15-10-12-17(13-11-15)25-21(29)14-20-22(30)27-18-8-4-5-9-19(18)28(20)23(31)26-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2,(H,25,29)(H,26,31)(H,27,30)/t18-,19+,20-/m1/s1
InChIKeyCHLMOMWZBYUKOB-HSALFYBXSA-N
XLogP4.01
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 98337621) is (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is CHLMOMWZBYUKOB-HSALFYBXSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-15-10-12-17(13-11-15)25-21(29)14-20-22(30)27-18-8-4-5-9-19(18)28(20)23(31)26-16-6-2-1-3-7-16/h1-3,6-7,10-13,18-20H,4-5,8-9,14H2,(H,25,29)(H,26,31)(H,27,30)/t18-,19+,20-/m1/s1.
What are the key properties of (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 98337621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).