tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C29H34F6N6O2 — CID 162551946

About tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 162551946) has the molecular formula C29H34F6N6O2 and a molecular weight of 612.62 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• PubChem CID: 162551946
• Molecular Formula: C29H34F6N6O2
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.26
• IUPAC Name: tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• SMILES: C/N=N/N=C(N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)OC(C)(C)C)c2cc3c(cc21)CCC3
• InChI: InChI=1S/C29H34F6N6O2/c1-27(2,3)43-26(42)40-10-6-9-23(22-13-18-7-5-8-19(18)14-24(22)40)41(25(36)38-39-37-4)16-17-11-20(28(30,31)32)15-21(12-17)29(33,34)35/h11-15,23H,5-10,16H2,1-4H3,(H2,36,37,38)/t23-/m0/s1
• InChIKey: KHJHMTGRCDHXDT-QHCPKHFHSA-N
• XLogP: 7.60
• TPSA: 95.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 162551946) is tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is C/N=N/N=C(N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)OC(C)(C)C)c2cc3c(cc21)CCC3.

What is the InChIKey of tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The InChIKey is KHJHMTGRCDHXDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34F6N6O2/c1-27(2,3)43-26(42)40-10-6-9-23(22-13-18-7-5-8-19(18)14-24(22)40)41(25(36)38-39-37-4)16-17-11-20(28(30,31)32)15-21(12-17)29(33,34)35/h11-15,23H,5-10,16H2,1-4H3,(H2,36,37,38)/t23-/m0/s1.

What are the key properties of tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 612.62 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[N'-(methyldiazenyl)carbamimidoyl]amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 162551946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).