propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C28H30F6N6O2 — CID 11599660

About propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 11599660) has the molecular formula C28H30F6N6O2 and a molecular weight of 596.58 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• PubChem CID: 11599660
• Molecular Formula: C28H30F6N6O2
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.23
• IUPAC Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc3c(cc21)CCC3
• InChI: InChI=1S/C28H30F6N6O2/c1-16(2)42-26(41)39-9-5-8-23(22-12-18-6-4-7-19(18)13-24(22)39)40(25-35-37-38(3)36-25)15-17-10-20(27(29,30)31)14-21(11-17)28(32,33)34/h10-14,16,23H,4-9,15H2,1-3H3
• InChIKey: DVPOEQYHIZNFLH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 11599660) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CC(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc3c(cc21)CCC3.

What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

The InChIKey is DVPOEQYHIZNFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N6O2/c1-16(2)42-26(41)39-9-5-8-23(22-12-18-6-4-7-19(18)13-24(22)39)40(25-35-37-38(3)36-25)15-17-10-20(27(29,30)31)14-21(11-17)28(32,33)34/h10-14,16,23H,4-9,15H2,1-3H3.

What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 596.58 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 11599660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).