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

C23H28F3N3O — CID 15167079

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H28F3N3O/c1-15-18(16-8-10-17(27-2)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)29(22(15)30)13-12-28(3)4/h5-11,15,18,27H,12-14H2,1-4H3/t15-,18-/m1/s1
InChIKeyPMBFQONXSHEQKD-CRAIPNDOSA-N
MW419.49 g/mol
LogP4.62
Rot. Bonds5

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

(3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15167079) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15167079
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C23H28F3N3O/c1-15-18(16-8-10-17(27-2)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)29(22(15)30)13-12-28(3)4/h5-11,15,18,27H,12-14H2,1-4H3/t15-,18-/m1/s1
InChIKeyPMBFQONXSHEQKD-CRAIPNDOSA-N
XLogP4.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15167079) is (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CNc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is PMBFQONXSHEQKD-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-15-18(16-8-10-17(27-2)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)29(22(15)30)13-12-28(3)4/h5-11,15,18,27H,12-14H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 419.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-3-methyl-4-[4-(methylamino)phenyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15167079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).