1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C28H29F9N6O — CID 87846453

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 87846453) has the molecular formula C28H29F9N6O and a molecular weight of 636.56 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 87846453
• Molecular Formula: C28H29F9N6O
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.23
• IUPAC Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: Cc1cc2c(cc1C(F)(F)F)N(C1CCOC(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1)CCCC2Nc1nnn(C)n1
• InChI: InChI=1S/C28H29F9N6O/c1-15-8-21-23(38-25-39-41-42(2)40-25)4-3-6-43(24(21)14-22(15)28(35,36)37)19-5-7-44-20(13-19)11-16-9-17(26(29,30)31)12-18(10-16)27(32,33)34/h8-10,12,14,19-20,23H,3-7,11,13H2,1-2H3,(H,38,40)
• InChIKey: QLCGPDFXRLDNPK-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 87846453) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)N(C1CCOC(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1)CCCC2Nc1nnn(C)n1.

What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The InChIKey is QLCGPDFXRLDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F9N6O/c1-15-8-21-23(38-25-39-41-42(2)40-25)4-3-6-43(24(21)14-22(15)28(35,36)37)19-5-7-44-20(13-19)11-16-9-17(26(29,30)31)12-18(10-16)27(32,33)34/h8-10,12,14,19-20,23H,3-7,11,13H2,1-2H3,(H,38,40).

What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 636.56 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]oxan-4-yl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 87846453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).