(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C25H31F3N2O2 — CID 15612139

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31F3N2O2/c1-5-7-19-20(17-10-12-18(32-4)13-11-17)16-21-22(25(26,27)28)8-6-9-23(21)30(24(19)31)15-14-29(2)3/h6,8-13,19-20H,5,7,14-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyWLTFNEFMVYNRKT-UXHICEINSA-N
MW448.53 g/mol
LogP5.36
Rot. Bonds7

About (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612139) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612139
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H31F3N2O2/c1-5-7-19-20(17-10-12-18(32-4)13-11-17)16-21-22(25(26,27)28)8-6-9-23(21)30(24(19)31)15-14-29(2)3/h6,8-13,19-20H,5,7,14-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyWLTFNEFMVYNRKT-UXHICEINSA-N
XLogP5.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.36
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-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612139) is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CCC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is WLTFNEFMVYNRKT-UXHICEINSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-5-7-19-20(17-10-12-18(32-4)13-11-17)16-21-22(25(26,27)28)8-6-9-23(21)30(24(19)31)15-14-29(2)3/h6,8-13,19-20H,5,7,14-16H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-propyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 448.53 g/mol, XLogP of 5.36, 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-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).