(2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium

C29H29F6N2O3Y- — CID 159717770

About (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium

(2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium (PubChem CID 159717770) has the molecular formula C29H29F6N2O3Y- and a molecular weight of 656.46 g/mol. Its IUPAC name is (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium.

Molecular Properties

• Compound Name: (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium
• PubChem CID: 159717770
• Molecular Formula: C29H29F6N2O3Y-
• Molecular Weight: 656.46 g/mol
• Exact Mass: 656.11
• IUPAC Name: (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium
• SMILES: CC(=O)C(CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cc(C)[c-]c(C)c2CC1=O.[Y]
• InChI: InChI=1S/C29H29F6N2O3.Y/c1-16-13-17(2)22-15-24(39)26(36-25(23(22)14-16)19-7-5-4-6-8-19)37-27(40)21(10-12-29(33,34)35)20(18(3)38)9-11-28(30,31)32;/h4-8,14,20-21,26H,9-12,15H2,1-3H3,(H,37,40);/q-1;/t20?,21-,26-;/m1./s1
• InChIKey: GFJUJVBWQREJFX-MXZMCTFZSA-N
• XLogP: 6.01
• TPSA: 75.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.46
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium?

The IUPAC name of (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium (CID 159717770) is (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium.

What is the SMILES notation for (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium?

The canonical SMILES for (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium is CC(=O)C(CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cc(C)[c-]c(C)c2CC1=O.[Y].

What is the InChIKey of (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium?

The InChIKey is GFJUJVBWQREJFX-MXZMCTFZSA-N. The full InChI is InChI=1S/C29H29F6N2O3.Y/c1-16-13-17(2)22-15-24(39)26(36-25(23(22)14-16)19-7-5-4-6-8-19)37-27(40)21(10-12-29(33,34)35)20(18(3)38)9-11-28(30,31)32;/h4-8,14,20-21,26H,9-12,15H2,1-3H3,(H,37,40);/q-1;/t20?,21-,26-;/m1./s1.

What are the key properties of (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium?

(2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium has a molecular weight of 656.46 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium is sourced from PubChem (CID 159717770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).