N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide

C20H13NO4 — CID 16648760

IUPACN-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1ccc2ccc(=O)oc2c1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C20H13NO4/c22-19-8-6-13-5-7-16(12-18(13)25-19)21-20(23)15-9-10-24-17-4-2-1-3-14(17)11-15/h1-12H,(H,21,23)
InChIKeyMSKBCLDTAJUUCT-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.72
Rot. Bonds2

About N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide

N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide (PubChem CID 16648760) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide
PubChem CID16648760
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC NameN-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide
SMILESO=C(Nc1ccc2ccc(=O)oc2c1)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C20H13NO4/c22-19-8-6-13-5-7-16(12-18(13)25-19)21-20(23)15-9-10-24-17-4-2-1-3-14(17)11-15/h1-12H,(H,21,23)
InChIKeyMSKBCLDTAJUUCT-UHFFFAOYSA-N
XLogP3.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-benzoxepine-4-carbonylamino)phenyl] thiocyanate
CID 16648768
2-chloro-N-(2-oxochromen-6-yl)benzamide
CID 965741
3-bromo-N-(2-oxochromen-6-yl)-1H-indole-2-carboxamide
CID 55978070
ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate
CID 43845020
(2-oxochromen-6-yl)carbamic acid
CID 18427920
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
(2S)-2-(2-oxochromen-7-yl)oxy-N-phenylpropanamide
CID 7564455
7-hydroxychromen-2-one;phosphoric acid
CID 87360141
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-(2-oxochromen-7-yl)prop-2-enamide
CID 51370939
2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide
CID 55978567
7-[(1,6-dimethylcyclohexa-2,4-dien-1-yl)amino]chromen-2-one
CID 154636009
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321

Frequently Asked Questions

What is the IUPAC name of N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide?
The IUPAC name of N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide (CID 16648760) is N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide is O=C(Nc1ccc2ccc(=O)oc2c1)C1=Cc2ccccc2OC=C1.
What is the InChIKey of N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide?
The InChIKey is MSKBCLDTAJUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c22-19-8-6-13-5-7-16(12-18(13)25-19)21-20(23)15-9-10-24-17-4-2-1-3-14(17)11-15/h1-12H,(H,21,23).
What are the key properties of N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide?
N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 16648760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).