N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide

C21H27FN2O6 — CID 59879199

IUPACN-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCC(NC(=O)[C@@H](NC(=O)c1cc2ccc(OC)cc2oc1=O)C(C)C)C(O)CF
InChIInChI=1S/C21H27FN2O6/c1-5-15(16(25)10-22)23-20(27)18(11(2)3)24-19(26)14-8-12-6-7-13(29-4)9-17(12)30-21(14)28/h6-9,11,15-16,18,25H,5,10H2,1-4H3,(H,23,27)(H,24,26)/t15?,16?,18-/m0/s1
InChIKeyCILSPJYEUVDZQM-HTWSVDAQSA-N
MW422.45 g/mol
LogP1.78
Rot. Bonds9

About N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide

N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 59879199) has the molecular formula C21H27FN2O6 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID59879199
Molecular FormulaC21H27FN2O6
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCC(NC(=O)[C@@H](NC(=O)c1cc2ccc(OC)cc2oc1=O)C(C)C)C(O)CF
InChIInChI=1S/C21H27FN2O6/c1-5-15(16(25)10-22)23-20(27)18(11(2)3)24-19(26)14-8-12-6-7-13(29-4)9-17(12)30-21(14)28/h6-9,11,15-16,18,25H,5,10H2,1-4H3,(H,23,27)(H,24,26)/t15?,16?,18-/m0/s1
InChIKeyCILSPJYEUVDZQM-HTWSVDAQSA-N
XLogP1.78
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide
CID 59879196
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide (CID 59879199) is N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide is CCC(NC(=O)[C@@H](NC(=O)c1cc2ccc(OC)cc2oc1=O)C(C)C)C(O)CF.
What is the InChIKey of N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is CILSPJYEUVDZQM-HTWSVDAQSA-N. The full InChI is InChI=1S/C21H27FN2O6/c1-5-15(16(25)10-22)23-20(27)18(11(2)3)24-19(26)14-8-12-6-7-13(29-4)9-17(12)30-21(14)28/h6-9,11,15-16,18,25H,5,10H2,1-4H3,(H,23,27)(H,24,26)/t15?,16?,18-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide?
N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-fluoro-2-hydroxypentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 59879199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).