N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide

C28H28N2O3 — CID 46390197

IUPACN-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESCc1cccc(C(=O)N2CCOc3ccc(CN(C(=O)C4CC4)c4ccccc4)cc3C2)c1
InChIInChI=1S/C28H28N2O3/c1-20-6-5-7-23(16-20)27(31)29-14-15-33-26-13-10-21(17-24(26)19-29)18-30(28(32)22-11-12-22)25-8-3-2-4-9-25/h2-10,13,16-17,22H,11-12,14-15,18-19H2,1H3
InChIKeyXJSROGYAQQEMHH-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.97
Rot. Bonds5

About N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide

N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide (PubChem CID 46390197) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
PubChem CID46390197
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESCc1cccc(C(=O)N2CCOc3ccc(CN(C(=O)C4CC4)c4ccccc4)cc3C2)c1
InChIInChI=1S/C28H28N2O3/c1-20-6-5-7-23(16-20)27(31)29-14-15-33-26-13-10-21(17-24(26)19-29)18-30(28(32)22-11-12-22)25-8-3-2-4-9-25/h2-10,13,16-17,22H,11-12,14-15,18-19H2,1H3
InChIKeyXJSROGYAQQEMHH-UHFFFAOYSA-N
XLogP4.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
N-[[4-(3,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 46390219
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(dimethylamino)phenyl]methanone
CID 42398221
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
N-benzyl-1-(3-methylbenzoyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 113005476
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
2-methyl-N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46046353
N-(4-methylphenyl)-N-[[4-(3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832955
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The IUPAC name of N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide (CID 46390197) is N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide.
What is the SMILES notation for N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The canonical SMILES for N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide is Cc1cccc(C(=O)N2CCOc3ccc(CN(C(=O)C4CC4)c4ccccc4)cc3C2)c1.
What is the InChIKey of N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
The InChIKey is XJSROGYAQQEMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-20-6-5-7-23(16-20)27(31)29-14-15-33-26-13-10-21(17-24(26)19-29)18-30(28(32)22-11-12-22)25-8-3-2-4-9-25/h2-10,13,16-17,22H,11-12,14-15,18-19H2,1H3.
What are the key properties of N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide?
N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide is sourced from PubChem (CID 46390197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).