methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate

C25H27NO3 — CID 11326724

IUPACmethyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate
SMILESC/C=C1\CC(Cc2ccccc2)(C(=O)OC)N(C(=O)c2ccccc2)C=CC1C
InChIInChI=1S/C25H27NO3/c1-4-21-18-25(24(28)29-3,17-20-11-7-5-8-12-20)26(16-15-19(21)2)23(27)22-13-9-6-10-14-22/h4-16,19H,17-18H2,1-3H3/b21-4+
InChIKeyZWKVTNVZWWETLY-IPBDZQFASA-N
MW389.50 g/mol
LogP4.78
Rot. Bonds4

About methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate

methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate (PubChem CID 11326724) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate
PubChem CID11326724
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namemethyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate
SMILESC/C=C1\CC(Cc2ccccc2)(C(=O)OC)N(C(=O)c2ccccc2)C=CC1C
InChIInChI=1S/C25H27NO3/c1-4-21-18-25(24(28)29-3,17-20-11-7-5-8-12-20)26(16-15-19(21)2)23(27)22-13-9-6-10-14-22/h4-16,19H,17-18H2,1-3H3/b21-4+
InChIKeyZWKVTNVZWWETLY-IPBDZQFASA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67034148
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methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134870523
methyl (2R,4S)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134918905
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
1-benzyl-2,2,4,6,6-pentamethylpiperidine;methyl carbamate
CID 67933670
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CID 15981845
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate?
The IUPAC name of methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate (CID 11326724) is methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate.
What is the SMILES notation for methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate?
The canonical SMILES for methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate is C/C=C1\CC(Cc2ccccc2)(C(=O)OC)N(C(=O)c2ccccc2)C=CC1C.
What is the InChIKey of methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate?
The InChIKey is ZWKVTNVZWWETLY-IPBDZQFASA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-21-18-25(24(28)29-3,17-20-11-7-5-8-12-20)26(16-15-19(21)2)23(27)22-13-9-6-10-14-22/h4-16,19H,17-18H2,1-3H3/b21-4+.
What are the key properties of methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate?
methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate is sourced from PubChem (CID 11326724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).