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

C22H28N2O2 — CID 15612145

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H28N2O2/c1-16-20(17-9-11-19(26-4)12-10-17)15-18-7-5-6-8-21(18)24(22(16)25)14-13-23(2)3/h5-12,16,20H,13-15H2,1-4H3/t16-,20-/m1/s1
InChIKeyJZAAQYRBEZYMNY-OXQOHEQNSA-N
MW352.48 g/mol
LogP3.57
Rot. Bonds5

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612145) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612145
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C22H28N2O2/c1-16-20(17-9-11-19(26-4)12-10-17)15-18-7-5-6-8-21(18)24(22(16)25)14-13-23(2)3/h5-12,16,20H,13-15H2,1-4H3/t16-,20-/m1/s1
InChIKeyJZAAQYRBEZYMNY-OXQOHEQNSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.57
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-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612145) is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is JZAAQYRBEZYMNY-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-20(17-9-11-19(26-4)12-10-17)15-18-7-5-6-8-21(18)24(22(16)25)14-13-23(2)3/h5-12,16,20H,13-15H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.57, 5 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-methyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).