N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide

C35H37F2N5O2 — CID 21223662

IUPACN-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H37F2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3
InChIKeyUXAJSXQZBIHGOE-UHFFFAOYSA-N
MW597.71 g/mol
LogP6.41
Rot. Bonds10

About N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (PubChem CID 21223662) has the molecular formula C35H37F2N5O2 and a molecular weight of 597.71 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
PubChem CID21223662
Molecular FormulaC35H37F2N5O2
Molecular Weight597.71 g/mol
Exact Mass597.29
IUPAC NameN-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H37F2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3
InChIKeyUXAJSXQZBIHGOE-UHFFFAOYSA-N
XLogP6.41
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (CID 21223662) is N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(F)c(F)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The InChIKey is UXAJSXQZBIHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3.
What are the key properties of N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide has a molecular weight of 597.71 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 21223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).