(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

C19H19Cl2N3O3 — CID 171538078

IUPAC(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)(O)[C@@H]1Nc2cc(C(=O)NCc3c(Cl)cccc3Cl)ccc2NC1=O
InChIInChI=1S/C19H19Cl2N3O3/c1-19(2,27)16-18(26)24-14-7-6-10(8-15(14)23-16)17(25)22-9-11-12(20)4-3-5-13(11)21/h3-8,16,23,27H,9H2,1-2H3,(H,22,25)(H,24,26)/t16-/m1/s1
InChIKeyVCKRUGGTUMWARU-MRXNPFEDSA-N
MW408.29 g/mol
LogP3.43
Rot. Bonds4

About (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide

(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 171538078) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID171538078
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCC(C)(O)[C@@H]1Nc2cc(C(=O)NCc3c(Cl)cccc3Cl)ccc2NC1=O
InChIInChI=1S/C19H19Cl2N3O3/c1-19(2,27)16-18(26)24-14-7-6-10(8-15(14)23-16)17(25)22-9-11-12(20)4-3-5-13(11)21/h3-8,16,23,27H,9H2,1-2H3,(H,22,25)(H,24,26)/t16-/m1/s1
InChIKeyVCKRUGGTUMWARU-MRXNPFEDSA-N
XLogP3.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171537988
(3S)-3-(2-hydroxypropan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171537982
N-(cyclooctylmethyl)-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538097
N-[(2E)-2-ethenylpenta-2,4-dienyl]-2-(2-hydroxypropan-2-yl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 171538069
N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967290
N-[(2-chloro-6-pyrrol-1-ylphenyl)methyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 89475573
N-[(2-chloro-6-methylphenyl)methyl]-4-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 46091915
N-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 172894844
N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636009
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906
N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide (CID 171538078) is (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is CC(C)(O)[C@@H]1Nc2cc(C(=O)NCc3c(Cl)cccc3Cl)ccc2NC1=O.
What is the InChIKey of (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is VCKRUGGTUMWARU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-19(2,27)16-18(26)24-14-7-6-10(8-15(14)23-16)17(25)22-9-11-12(20)4-3-5-13(11)21/h3-8,16,23,27H,9H2,1-2H3,(H,22,25)(H,24,26)/t16-/m1/s1.
What are the key properties of (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide?
(3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,6-dichlorophenyl)methyl]-3-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 171538078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).