3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C30H34F2N2O2 — CID 23191169

IUPAC3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(C)C)cccc1=O
InChIInChI=1S/C30H34F2N2O2/c1-21(2)26-6-4-7-28(35)30(36-3)27(26)20-33-16-5-17-34(19-18-33)29(22-8-12-24(31)13-9-22)23-10-14-25(32)15-11-23/h4,6-15,21,29H,5,16-20H2,1-3H3
InChIKeyYUSQXXHGIWKVKL-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.75
Rot. Bonds7

About 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 23191169) has the molecular formula C30H34F2N2O2 and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID23191169
Molecular FormulaC30H34F2N2O2
Molecular Weight492.61 g/mol
Exact Mass492.26
IUPAC Name3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(C)C)cccc1=O
InChIInChI=1S/C30H34F2N2O2/c1-21(2)26-6-4-7-28(35)30(36-3)27(26)20-33-16-5-17-34(19-18-33)29(22-8-12-24(31)13-9-22)23-10-14-25(32)15-11-23/h4,6-15,21,29H,5,16-20H2,1-3H3
InChIKeyYUSQXXHGIWKVKL-UHFFFAOYSA-N
XLogP5.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 23191169) is 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1c(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(C)C)cccc1=O.
What is the InChIKey of 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is YUSQXXHGIWKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O2/c1-21(2)26-6-4-7-28(35)30(36-3)27(26)20-33-16-5-17-34(19-18-33)29(22-8-12-24(31)13-9-22)23-10-14-25(32)15-11-23/h4,6-15,21,29H,5,16-20H2,1-3H3.
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 492.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 23191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).