N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide

C23H23NO5 — CID 39966975

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23NO5/c1-14(2)21(16-8-9-19-20(13-16)28-11-5-10-27-19)24-22(25)17-12-15-6-3-4-7-18(15)29-23(17)26/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyZUNYVBNKSRHZKP-OAQYLSRUSA-N
MW393.44 g/mol
LogP4.08
Rot. Bonds4

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide (PubChem CID 39966975) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
PubChem CID39966975
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H23NO5/c1-14(2)21(16-8-9-19-20(13-16)28-11-5-10-27-19)24-22(25)17-12-15-6-3-4-7-18(15)29-23(17)26/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,24,25)/t21-/m1/s1
InChIKeyZUNYVBNKSRHZKP-OAQYLSRUSA-N
XLogP4.08
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
N-(2-methyl-1-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 46692009
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide (CID 39966975) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide is CC(C)[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide?
The InChIKey is ZUNYVBNKSRHZKP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14(2)21(16-8-9-19-20(13-16)28-11-5-10-27-19)24-22(25)17-12-15-6-3-4-7-18(15)29-23(17)26/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,24,25)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 39966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).