N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide

C24H28F3N3O3 — CID 14277620

IUPACN-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O3/c1-15(31)28-22-20(16-5-8-19(33-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)30(23(22)32)12-11-29(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3,(H,28,31)/t20-,22+/m0/s1
InChIKeyKQWDEXVRQBKHCE-RBBKRZOGSA-N
MW463.50 g/mol
LogP3.45
Rot. Bonds6

About N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide

N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide (PubChem CID 14277620) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
PubChem CID14277620
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC NameN-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O3/c1-15(31)28-22-20(16-5-8-19(33-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)30(23(22)32)12-11-29(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3,(H,28,31)/t20-,22+/m0/s1
InChIKeyKQWDEXVRQBKHCE-RBBKRZOGSA-N
XLogP3.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 70377110
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14328568
(3S,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-prop-2-enyl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 172820047
(3R,4R)-3-[(E)-but-2-enyl]-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 67866107
[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 52949033
[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 21290541
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 139642631
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?
The IUPAC name of N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide (CID 14277620) is N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide is COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?
The InChIKey is KQWDEXVRQBKHCE-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-15(31)28-22-20(16-5-8-19(33-4)9-6-16)14-17-13-18(24(25,26)27)7-10-21(17)30(23(22)32)12-11-29(2)3/h5-10,13,20,22H,11-12,14H2,1-4H3,(H,28,31)/t20-,22+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide?
N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide has a molecular weight of 463.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]acetamide is sourced from PubChem (CID 14277620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).