methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate

C23H25NO3 — CID 135036503

IUPACmethyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2CC(=O)N(C2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-27-23(26)21-19-14-8-5-11-17(19)15-20(25)24(18-12-6-7-13-18)22(21)16-9-3-2-4-10-16/h2-5,8-11,14,18,21-22H,6-7,12-13,15H2,1H3/t21-,22+/m0/s1
InChIKeyPGVLTGLVENQEFJ-FCHUYYIVSA-N
MW363.46 g/mol
LogP4.01
Rot. Bonds3

About methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate

methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate (PubChem CID 135036503) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
PubChem CID135036503
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2CC(=O)N(C2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-27-23(26)21-19-14-8-5-11-17(19)15-20(25)24(18-12-6-7-13-18)22(21)16-9-3-2-4-10-16/h2-5,8-11,14,18,21-22H,6-7,12-13,15H2,1H3/t21-,22+/m0/s1
InChIKeyPGVLTGLVENQEFJ-FCHUYYIVSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate with MolForge

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Related Compounds

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CID 135036498
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methyl 2-oxo-1,3-dihydroindene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate?
The IUPAC name of methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate (CID 135036503) is methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate is COC(=O)[C@H]1c2ccccc2CC(=O)N(C2CCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate?
The InChIKey is PGVLTGLVENQEFJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H25NO3/c1-27-23(26)21-19-14-8-5-11-17(19)15-20(25)24(18-12-6-7-13-18)22(21)16-9-3-2-4-10-16/h2-5,8-11,14,18,21-22H,6-7,12-13,15H2,1H3/t21-,22+/m0/s1.
What are the key properties of methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate?
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate is sourced from PubChem (CID 135036503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).