6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide

C17H21ClN2O4 — CID 166304511

IUPAC6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CC(=O)c2cc(Cl)ccc2O1)C(=O)NC
InChIInChI=1S/C17H21ClN2O4/c1-4-9(2)15(17(23)19-3)20-16(22)14-8-12(21)11-7-10(18)5-6-13(11)24-14/h5-7,9,14-15H,4,8H2,1-3H3,(H,19,23)(H,20,22)/t9-,14?,15-/m0/s1
InChIKeyFFLXFPPSYKNLNQ-CSLWUAPCSA-N
MW352.82 g/mol
LogP1.95
Rot. Bonds5

About 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide

6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 166304511) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide
PubChem CID166304511
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CC(=O)c2cc(Cl)ccc2O1)C(=O)NC
InChIInChI=1S/C17H21ClN2O4/c1-4-9(2)15(17(23)19-3)20-16(22)14-8-12(21)11-7-10(18)5-6-13(11)24-14/h5-7,9,14-15H,4,8H2,1-3H3,(H,19,23)(H,20,22)/t9-,14?,15-/m0/s1
InChIKeyFFLXFPPSYKNLNQ-CSLWUAPCSA-N
XLogP1.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
(2S)-6-chloro-4-oxo-N-pyridin-4-yl-2,3-dihydrochromene-2-carboxamide
CID 26415416
6-chloro-N-[4-(methylamino)-1-bicyclo[2.1.1]hexanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155716953
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
2-amino-5-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 166304512
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
tert-butyl N-[(2R)-4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 155634448
[(2S)-4-[(6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl)amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155256863
(2R)-6-fluoro-4-oxo-N-[(1S)-1-phenylethyl]-2,3-dihydrochromene-2-carboxamide
CID 35339058
5-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 103782304
(2R)-N-(4-aminocyclohexyl)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxamide;benzyl N-(4-aminocyclohexyl)carbamate
CID 162064184
2-(6-chloro-4-oxo-2,3-dihydrochromen-2-yl)acetic acid
CID 59766136

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 166304511) is 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)C1CC(=O)c2cc(Cl)ccc2O1)C(=O)NC.
What is the InChIKey of 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The InChIKey is FFLXFPPSYKNLNQ-CSLWUAPCSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-4-9(2)15(17(23)19-3)20-16(22)14-8-12(21)11-7-10(18)5-6-13(11)24-14/h5-7,9,14-15H,4,8H2,1-3H3,(H,19,23)(H,20,22)/t9-,14?,15-/m0/s1.
What are the key properties of 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 352.82 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 166304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).