N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide

C21H21NO3 — CID 900146

IUPACN-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H21NO3/c1-13-6-2-5-9-18(13)22-20(23)17-12-16-15-8-4-3-7-14(15)10-11-19(16)25-21(17)24/h3-4,7-8,10-13,18H,2,5-6,9H2,1H3,(H,22,23)/t13-,18+/m1/s1
InChIKeyHGUUWUJOHINQBP-ACJLOTCBSA-N
MW335.40 g/mol
LogP4.25
Rot. Bonds2

About N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide

N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 900146) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID900146
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H21NO3/c1-13-6-2-5-9-18(13)22-20(23)17-12-16-15-8-4-3-7-14(15)10-11-19(16)25-21(17)24/h3-4,7-8,10-13,18H,2,5-6,9H2,1H3,(H,22,23)/t13-,18+/m1/s1
InChIKeyHGUUWUJOHINQBP-ACJLOTCBSA-N
XLogP4.25
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 724217
N-(4-Methoxy-2,3-dihydro-1H-phenalen-1-ylmethyl)-propionamide
CID 9817262
N-[2-(3H-Benzo[f]chromen-10-yl)-ethyl]-acetamide
CID 15340632
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 869121
2-oxo-N-(1-phenylethyl)-2H-chromene-3-carboxamide
CID 2788317
6-methoxy-2-oxo-N-(1-phenylethyl)-2H-chromene-3-carboxamide
CID 2880837
N-(2-methoxy-1-methylethyl)-3-oxo-3H-benzo[f]chromene-2-carboxamide
CID 19154845
N,N'-1,6-Hexanediylbis(2-oxo-2H-chromene-3-carboxamide)
CID 2054538
N-[2-(4-Methoxy-2,3-dihydro-1H-phenalen-1-yl)-ethyl]-propionamide
CID 9796251
N-[2-(4-Methoxy-2,3-dihydro-1H-phenalen-1-yl)-ethyl]-acetamide
CID 9860588
N-[2-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)ethyl]butanamide
CID 9883212
8-allyl-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 785044

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide (CID 900146) is N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is HGUUWUJOHINQBP-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-6-2-5-9-18(13)22-20(23)17-12-16-15-8-4-3-7-14(15)10-11-19(16)25-21(17)24/h3-4,7-8,10-13,18H,2,5-6,9H2,1H3,(H,22,23)/t13-,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide?
N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 900146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).