[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C41H46FN5O4 — CID 18464624

IUPAC[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H46FN5O4/c1-49-36-26-31(27-37(50-2)38(36)51-3)39(48)46-23-19-41(29-46,32-10-5-4-6-11-32)18-22-44-20-9-21-45(25-24-44)40-43-34-12-7-8-13-35(34)47(40)28-30-14-16-33(42)17-15-30/h4-8,10-17,26-27H,9,18-25,28-29H2,1-3H3
InChIKeyFKBRCVNZHWVDCN-UHFFFAOYSA-N
MW691.85 g/mol
LogP6.64
Rot. Bonds11

About [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464624) has the molecular formula C41H46FN5O4 and a molecular weight of 691.85 g/mol. Its IUPAC name is [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID18464624
Molecular FormulaC41H46FN5O4
Molecular Weight691.85 g/mol
Exact Mass691.35
IUPAC Name[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C41H46FN5O4/c1-49-36-26-31(27-37(50-2)38(36)51-3)39(48)46-23-19-41(29-46,32-10-5-4-6-11-32)18-22-44-20-9-21-45(25-24-44)40-43-34-12-7-8-13-35(34)47(40)28-30-14-16-33(42)17-15-30/h4-8,10-17,26-27H,9,18-25,28-29H2,1-3H3
InChIKeyFKBRCVNZHWVDCN-UHFFFAOYSA-N
XLogP6.64
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464624) is [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FKBRCVNZHWVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN5O4/c1-49-36-26-31(27-37(50-2)38(36)51-3)39(48)46-23-19-41(29-46,32-10-5-4-6-11-32)18-22-44-20-9-21-45(25-24-44)40-43-34-12-7-8-13-35(34)47(40)28-30-14-16-33(42)17-15-30/h4-8,10-17,26-27H,9,18-25,28-29H2,1-3H3.
What are the key properties of [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 691.85 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).