1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane

C36H46FN3O2 — CID 143502642

About 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane

1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane (PubChem CID 143502642) has the molecular formula C36H46FN3O2 and a molecular weight of 571.78 g/mol. Its IUPAC name is 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane
• PubChem CID: 143502642
• Molecular Formula: C36H46FN3O2
• Molecular Weight: 571.78 g/mol
• Exact Mass: 571.36
• IUPAC Name: 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane
• SMILES: C.COc1cccc2c(C(=O)CCC3=CC(C)=CC=CC3)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12
• InChI: InChI=1S/C35H42FN3O2.CH4/c1-27-8-3-4-9-28(24-27)14-17-33(40)32-26-39(35-31(32)10-5-11-34(35)41-2)21-7-19-37-18-6-20-38(23-22-37)25-29-12-15-30(36)16-13-29;/h3-5,8,10-13,15-16,24,26H,6-7,9,14,17-23,25H2,1-2H3;1H4
• InChIKey: GESGGWPPNYOWIZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.78
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane?

The IUPAC name of 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane (CID 143502642) is 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane.

What is the SMILES notation for 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane?

The canonical SMILES for 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane is C.COc1cccc2c(C(=O)CCC3=CC(C)=CC=CC3)cn(CCCN3CCCN(Cc4ccc(F)cc4)CC3)c12.

What is the InChIKey of 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane?

The InChIKey is GESGGWPPNYOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN3O2.CH4/c1-27-8-3-4-9-28(24-27)14-17-33(40)32-26-39(35-31(32)10-5-11-34(35)41-2)21-7-19-37-18-6-20-38(23-22-37)25-29-12-15-30(36)16-13-29;/h3-5,8,10-13,15-16,24,26H,6-7,9,14,17-23,25H2,1-2H3;1H4.

What are the key properties of 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane?

1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane has a molecular weight of 571.78 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindol-3-yl]-3-(3-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one;methane is sourced from PubChem (CID 143502642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).