(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

C24H33ClN2O2 — CID 52946570

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
SMILESCCC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1.Cl
InChIInChI=1S/C24H32N2O2.ClH/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;/h6-7,9-14,21-22H,5,8,15-17H2,1-4H3;1H/t21-,22+;/m1./s1
InChIKeyGMFXCPLFXSKIAA-NSLUPJTDSA-N
MW416.99 g/mol
LogP4.77
Rot. Bonds7

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (PubChem CID 52946570) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
PubChem CID52946570
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
SMILESCCC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1.Cl
InChIInChI=1S/C24H32N2O2.ClH/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;/h6-7,9-14,21-22H,5,8,15-17H2,1-4H3;1H/t21-,22+;/m1./s1
InChIKeyGMFXCPLFXSKIAA-NSLUPJTDSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride (CID 52946570) is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is CCC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1.Cl.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
The InChIKey is GMFXCPLFXSKIAA-NSLUPJTDSA-N. The full InChI is InChI=1S/C24H32N2O2.ClH/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;/h6-7,9-14,21-22H,5,8,15-17H2,1-4H3;1H/t21-,22+;/m1./s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride?
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride has a molecular weight of 416.99 g/mol, XLogP of 4.77, 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-propyl-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride is sourced from PubChem (CID 52946570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).