N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide

C28H32N2O4 — CID 101398328

IUPACN-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC(C)c1ccc(CN2C(=O)c3oc4ccccc4c3OCC2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-18(2)20-14-12-19(13-15-20)16-30-26(31)25-24(22-10-6-7-11-23(22)34-25)33-17-28(30,3)27(32)29-21-8-4-5-9-21/h6-7,10-15,18,21H,4-5,8-9,16-17H2,1-3H3,(H,29,32)
InChIKeyMXYRNNXLYJEDEZ-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.41
Rot. Bonds5

About N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide

N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (PubChem CID 101398328) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
PubChem CID101398328
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC(C)c1ccc(CN2C(=O)c3oc4ccccc4c3OCC2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-18(2)20-14-12-19(13-15-20)16-30-26(31)25-24(22-10-6-7-11-23(22)34-25)33-17-28(30,3)27(32)29-21-8-4-5-9-21/h6-7,10-15,18,21H,4-5,8-9,16-17H2,1-3H3,(H,29,32)
InChIKeyMXYRNNXLYJEDEZ-UHFFFAOYSA-N
XLogP5.41
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238091
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 10230399
N-pentan-3-yl-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2078313
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4784792
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 10280686
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 25163331
N-[(2S)-4-methyl-1-oxo-1-[(4-oxooxolan-3-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 44302477
N-(3-methylbutyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2081684
N-(2-methylpropyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2108821
N-[(2S)-1-[[(3R)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 44399216
N-[(2R)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 44399453
2-methyl-1-(3-methyl-1-benzofuran-2-carbonyl)-N-(2-methylpropyl)azepane-2-carboxamide
CID 49786882

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The IUPAC name of N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (CID 101398328) is N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The canonical SMILES for N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is CC(C)c1ccc(CN2C(=O)c3oc4ccccc4c3OCC2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The InChIKey is MXYRNNXLYJEDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18(2)20-14-12-19(13-15-20)16-30-26(31)25-24(22-10-6-7-11-23(22)34-25)33-17-28(30,3)27(32)29-21-8-4-5-9-21/h6-7,10-15,18,21H,4-5,8-9,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is sourced from PubChem (CID 101398328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).