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

C24H29F3N2O2 — CID 14821776

IUPAC(3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C(C)CN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C24H29F3N2O2/c1-15(14-28(3)4)29-22-8-6-7-21(24(25,26)27)20(22)13-19(16(2)23(29)30)17-9-11-18(31-5)12-10-17/h6-12,15-16,19H,13-14H2,1-5H3/t15?,16-,19-/m1/s1
InChIKeyKLLFPPGWPOQJKZ-HFLHWUEFSA-N
MW434.50 g/mol
LogP4.97
Rot. Bonds5

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

(3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 14821776) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID14821776
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C(C)CN(C)C)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C24H29F3N2O2/c1-15(14-28(3)4)29-22-8-6-7-21(24(25,26)27)20(22)13-19(16(2)23(29)30)17-9-11-18(31-5)12-10-17/h6-12,15-16,19H,13-14H2,1-5H3/t15?,16-,19-/m1/s1
InChIKeyKLLFPPGWPOQJKZ-HFLHWUEFSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 14821776) is (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C(C)CN(C)C)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is KLLFPPGWPOQJKZ-HFLHWUEFSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-15(14-28(3)4)29-22-8-6-7-21(24(25,26)27)20(22)13-19(16(2)23(29)30)17-9-11-18(31-5)12-10-17/h6-12,15-16,19H,13-14H2,1-5H3/t15?,16-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 434.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-(dimethylamino)propan-2-yl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 14821776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).