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

C22H23NO4 — CID 40642259

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO4/c1-14(2)21(16-8-9-18-19(13-16)26-11-5-10-25-18)23-22(24)20-12-15-6-3-4-7-17(15)27-20/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyYEKDRSWJXBXYKD-NRFANRHFSA-N
MW365.43 g/mol
LogP4.72
Rot. Bonds4

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

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide (PubChem CID 40642259) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
PubChem CID40642259
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23NO4/c1-14(2)21(16-8-9-18-19(13-16)26-11-5-10-25-18)23-22(24)20-12-15-6-3-4-7-17(15)27-20/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,23,24)/t21-/m0/s1
InChIKeyYEKDRSWJXBXYKD-NRFANRHFSA-N
XLogP4.72
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7671665
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
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 133190853

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide (CID 40642259) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide?
The InChIKey is YEKDRSWJXBXYKD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(2)21(16-8-9-18-19(13-16)26-11-5-10-25-18)23-22(24)20-12-15-6-3-4-7-17(15)27-20/h3-4,6-9,12-14,21H,5,10-11H2,1-2H3,(H,23,24)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40642259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).