(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C27H28F3N3O3 — CID 72948185

IUPAC(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(F)(F)F)ccc23)C1=O
InChIInChI=1S/C27H28F3N3O3/c1-16(31-2)25(34)32-22-12-8-17-6-4-5-7-23(17)33(26(22)35)15-21-20-11-10-19(27(28,29)30)14-18(20)9-13-24(21)36-3/h4-7,9-11,13-14,16,22,31H,8,12,15H2,1-3H3,(H,32,34)/t16-,22-/m0/s1
InChIKeyRPDBIATVTHIHHY-AOMKIAJQSA-N
MW499.53 g/mol
LogP4.44
Rot. Bonds6

About (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72948185) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID72948185
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(F)(F)F)ccc23)C1=O
InChIInChI=1S/C27H28F3N3O3/c1-16(31-2)25(34)32-22-12-8-17-6-4-5-7-23(17)33(26(22)35)15-21-20-11-10-19(27(28,29)30)14-18(20)9-13-24(21)36-3/h4-7,9-11,13-14,16,22,31H,8,12,15H2,1-3H3,(H,32,34)/t16-,22-/m0/s1
InChIKeyRPDBIATVTHIHHY-AOMKIAJQSA-N
XLogP4.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 72948185) is (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(F)(F)F)ccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is RPDBIATVTHIHHY-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-16(31-2)25(34)32-22-12-8-17-6-4-5-7-23(17)33(26(22)35)15-21-20-11-10-19(27(28,29)30)14-18(20)9-13-24(21)36-3/h4-7,9-11,13-14,16,22,31H,8,12,15H2,1-3H3,(H,32,34)/t16-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 499.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[[2-methoxy-6-(trifluoromethyl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72948185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).