[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol

C41H67F3N2O2 — CID 123706264

IUPAC[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol
SMILESCC1CCCC(CC2=C(C(F)(F)F)CC(NC(O)C3CCC(C)C(C4CCCC5CCC(CC6CCOCC6)=NCC54)C3)CC2)CCC1
InChIInChI=1S/C41H67F3N2O2/c1-27-6-3-8-29(9-4-7-27)22-32-15-17-35(25-39(32)41(42,43)44)46-40(47)33-13-12-28(2)37(24-33)36-11-5-10-31-14-16-34(45-26-38(31)36)23-30-18-20-48-21-19-30/h27-31,33,35-38,40,46-47H,3-26H2,1-2H3
InChIKeyQMASTAOUHCTRPV-UHFFFAOYSA-N
MW676.99 g/mol
LogP10.44
Rot. Bonds8

About [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol

[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol (PubChem CID 123706264) has the molecular formula C41H67F3N2O2 and a molecular weight of 676.99 g/mol. Its IUPAC name is [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol
PubChem CID123706264
Molecular FormulaC41H67F3N2O2
Molecular Weight676.99 g/mol
Exact Mass676.52
IUPAC Name[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol
SMILESCC1CCCC(CC2=C(C(F)(F)F)CC(NC(O)C3CCC(C)C(C4CCCC5CCC(CC6CCOCC6)=NCC54)C3)CC2)CCC1
InChIInChI=1S/C41H67F3N2O2/c1-27-6-3-8-29(9-4-7-27)22-32-15-17-35(25-39(32)41(42,43)44)46-40(47)33-13-12-28(2)37(24-33)36-11-5-10-31-14-16-34(45-26-38(31)36)23-30-18-20-48-21-19-30/h27-31,33,35-38,40,46-47H,3-26H2,1-2H3
InChIKeyQMASTAOUHCTRPV-UHFFFAOYSA-N
XLogP10.44
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol?
The IUPAC name of [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol (CID 123706264) is [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol.
What is the SMILES notation for [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol?
The canonical SMILES for [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol is CC1CCCC(CC2=C(C(F)(F)F)CC(NC(O)C3CCC(C)C(C4CCCC5CCC(CC6CCOCC6)=NCC54)C3)CC2)CCC1.
What is the InChIKey of [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol?
The InChIKey is QMASTAOUHCTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67F3N2O2/c1-27-6-3-8-29(9-4-7-27)22-32-15-17-35(25-39(32)41(42,43)44)46-40(47)33-13-12-28(2)37(24-33)36-11-5-10-31-14-16-34(45-26-38(31)36)23-30-18-20-48-21-19-30/h27-31,33,35-38,40,46-47H,3-26H2,1-2H3.
What are the key properties of [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol?
[[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol has a molecular weight of 676.99 g/mol, XLogP of 10.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(5-methylcyclooctyl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-yl]amino]-[4-methyl-3-[3-(oxan-4-ylmethyl)-4,5,5a,6,7,8,9,9a-octahydro-1H-2-benzazepin-9-yl]cyclohexyl]methanol is sourced from PubChem (CID 123706264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).