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

C21H26N2O3 — CID 54314903

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H26N2O3/c1-22(2)12-13-23-19-7-5-4-6-16(19)14-18(20(24)21(23)25)15-8-10-17(26-3)11-9-15/h4-11,18,20,24H,12-14H2,1-3H3/t18-,20-/m1/s1
InChIKeySNMNWYIEPGVTGD-UYAOXDASSA-N
MW354.45 g/mol
LogP2.29
Rot. Bonds5

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 54314903) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID54314903
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H26N2O3/c1-22(2)12-13-23-19-7-5-4-6-16(19)14-18(20(24)21(23)25)15-8-10-17(26-3)11-9-15/h4-11,18,20,24H,12-14H2,1-3H3/t18-,20-/m1/s1
InChIKeySNMNWYIEPGVTGD-UYAOXDASSA-N
XLogP2.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 54314903) is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is SNMNWYIEPGVTGD-UYAOXDASSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(2)12-13-23-19-7-5-4-6-16(19)14-18(20(24)21(23)25)15-8-10-17(26-3)11-9-15/h4-11,18,20,24H,12-14H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 54314903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).