propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate

C30H34F6N6O3 — CID 73017598

About propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate (PubChem CID 73017598) has the molecular formula C30H34F6N6O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
• PubChem CID: 73017598
• Molecular Formula: C30H34F6N6O3
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.26
• IUPAC Name: propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
• SMILES: Cc1cc2c(c3c1CCC3)N(C(=O)OC(C)C)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1
• InChI: InChI=1S/C30H34F6N6O3/c1-17(2)45-28(44)40-9-5-8-25(24-12-18(3)22-6-4-7-23(22)26(24)40)41(27-37-39-42(38-27)10-11-43)16-19-13-20(29(31,32)33)15-21(14-19)30(34,35)36/h12-15,17,25,43H,4-11,16H2,1-3H3
• InChIKey: VRJSPBBAONBYEC-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate?

The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate (CID 73017598) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate?

The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate is Cc1cc2c(c3c1CCC3)N(C(=O)OC(C)C)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CCO)n1.

What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate?

The InChIKey is VRJSPBBAONBYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N6O3/c1-17(2)45-28(44)40-9-5-8-25(24-12-18(3)22-6-4-7-23(22)26(24)40)41(27-37-39-42(38-27)10-11-43)16-19-13-20(29(31,32)33)15-21(14-19)30(34,35)36/h12-15,17,25,43H,4-11,16H2,1-3H3.

What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate?

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate has a molecular weight of 640.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-hydroxyethyl)tetrazol-5-yl]amino]-7-methyl-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate is sourced from PubChem (CID 73017598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).