1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one

C38H38N2O2 — CID 165027492

IUPAC1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccccc2[C@@H](c2ccccc2)C1.C=CC(=O)N1CCc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/2C19H19NO/c2*1-2-19(21)20-13-12-16-10-6-7-11-17(16)18(14-20)15-8-4-3-5-9-15/h2*2-11,18H,1,12-14H2/t2*18-/m10/s1
InChIKeyMCVGJBBIISUHHO-JJMXQKMNSA-N
MW554.73 g/mol
LogP6.78
Rot. Bonds4

About 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one

1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one (PubChem CID 165027492) has the molecular formula C38H38N2O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
PubChem CID165027492
Molecular FormulaC38H38N2O2
Molecular Weight554.73 g/mol
Exact Mass554.29
IUPAC Name1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccccc2[C@@H](c2ccccc2)C1.C=CC(=O)N1CCc2ccccc2[C@H](c2ccccc2)C1
InChIInChI=1S/2C19H19NO/c2*1-2-19(21)20-13-12-16-10-6-7-11-17(16)18(14-20)15-8-4-3-5-9-15/h2*2-11,18H,1,12-14H2/t2*18-/m10/s1
InChIKeyMCVGJBBIISUHHO-JJMXQKMNSA-N
XLogP6.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one (CID 165027492) is 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccccc2[C@@H](c2ccccc2)C1.C=CC(=O)N1CCc2ccccc2[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one?
The InChIKey is MCVGJBBIISUHHO-JJMXQKMNSA-N. The full InChI is InChI=1S/2C19H19NO/c2*1-2-19(21)20-13-12-16-10-6-7-11-17(16)18(14-20)15-8-4-3-5-9-15/h2*2-11,18H,1,12-14H2/t2*18-/m10/s1.
What are the key properties of 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one?
1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one has a molecular weight of 554.73 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 165027492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).