(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine

C32H38F6N6 — CID 11692998

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine (PubChem CID 11692998) has the molecular formula C32H38F6N6 and a molecular weight of 620.69 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
• PubChem CID: 11692998
• Molecular Formula: C32H38F6N6
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.31
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
• SMILES: Cc1c2c(cc3c1N(CC1CCCC1)CCC[C@@H]3N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2
• InChI: InChI=1S/C32H38F6N6/c1-20-26-11-6-5-10-23(26)16-27-28(12-7-13-43(29(20)27)18-21-8-3-4-9-21)44(30-39-41-42(2)40-30)19-22-14-24(31(33,34)35)17-25(15-22)32(36,37)38/h14-17,21,28H,3-13,18-19H2,1-2H3/t28-/m0/s1
• InChIKey: VIGSQDXGNZMWCB-NDEPHWFRSA-N
• XLogP: 7.97
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine (CID 11692998) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine.

What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine is Cc1c2c(cc3c1N(CC1CCCC1)CCC[C@@H]3N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.

What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The InChIKey is VIGSQDXGNZMWCB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38F6N6/c1-20-26-11-6-5-10-23(26)16-27-28(12-7-13-43(29(20)27)18-21-8-3-4-9-21)44(30-39-41-42(2)40-30)19-22-14-24(31(33,34)35)17-25(15-22)32(36,37)38/h14-17,21,28H,3-13,18-19H2,1-2H3/t28-/m0/s1.

What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine has a molecular weight of 620.69 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-11-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine is sourced from PubChem (CID 11692998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).