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

C22H28N2O3 — CID 15106818

IUPAC(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC)cc1
InChIInChI=1S/C22H28N2O3/c1-23(2)13-14-24-20-8-6-5-7-17(20)15-19(21(27-4)22(24)25)16-9-11-18(26-3)12-10-16/h5-12,19,21H,13-15H2,1-4H3/t19-,21+/m0/s1
InChIKeyYYEKDPUYSVVKRG-PZJWPPBQSA-N
MW368.48 g/mol
LogP2.94
Rot. Bonds6

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

(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15106818) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15106818
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC)cc1
InChIInChI=1S/C22H28N2O3/c1-23(2)13-14-24-20-8-6-5-7-17(20)15-19(21(27-4)22(24)25)16-9-11-18(26-3)12-10-16/h5-12,19,21H,13-15H2,1-4H3/t19-,21+/m0/s1
InChIKeyYYEKDPUYSVVKRG-PZJWPPBQSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15106818) is (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC)cc1.
What is the InChIKey of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is YYEKDPUYSVVKRG-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(2)13-14-24-20-8-6-5-7-17(20)15-19(21(27-4)22(24)25)16-9-11-18(26-3)12-10-16/h5-12,19,21H,13-15H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15106818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).