(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one

C24H30N2O2 — CID 15612148

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O2/c1-5-8-21-22(18-11-13-20(28-4)14-12-18)17-19-9-6-7-10-23(19)26(24(21)27)16-15-25(2)3/h5-7,9-14,21-22H,1,8,15-17H2,2-4H3/t21-,22+/m1/s1
InChIKeyZKDCTJVGBODVRR-YADHBBJMSA-N
MW378.52 g/mol
LogP4.12
Rot. Bonds7

About (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612148) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612148
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESC=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O2/c1-5-8-21-22(18-11-13-20(28-4)14-12-18)17-19-9-6-7-10-23(19)26(24(21)27)16-15-25(2)3/h5-7,9-14,21-22H,1,8,15-17H2,2-4H3/t21-,22+/m1/s1
InChIKeyZKDCTJVGBODVRR-YADHBBJMSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.12
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

Caroverine
CID 65709
(2R)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 9803032
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 937377
1,3,4,5-Tetrahydro-1-((4-methoxyphenyl)methyl)-2H-1-benzazepin-2-one
CID 1474984
Caroverine Hydrochloride
CID 3043582
4'-Methoxycyclopeptin
CID 102515481
2-(2-Methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 783653
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2669167
3-[(Diethylamino)methyl]-1-(4-methoxyphenyl)-4-phenyl-2-azetanone
CID 3840657
SQ-31765 free base
CID 130534
1-(2-Methoxyphenyl)-4-(2-phenylbutanoyl)piperazine
CID 2904015
N-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2951421

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612148) is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one is C=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZKDCTJVGBODVRR-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-5-8-21-22(18-11-13-20(28-4)14-12-18)17-19-9-6-7-10-23(19)26(24(21)27)16-15-25(2)3/h5-7,9-14,21-22H,1,8,15-17H2,2-4H3/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 378.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).