N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide

C31H35FN4O — CID 18733597

IUPACN-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(Cc1nc2cc(CN3CCc4ccccc4C3)ccc2n1CCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H35FN4O/c1-3-15-35(31(37)25-10-7-11-27(32)19-25)22-30-33-28-18-23(12-13-29(28)36(30)16-4-2)20-34-17-14-24-8-5-6-9-26(24)21-34/h5-13,18-19H,3-4,14-17,20-22H2,1-2H3
InChIKeyULNDVNGUQUDWDM-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.20
Rot. Bonds9

About N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide

N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide (PubChem CID 18733597) has the molecular formula C31H35FN4O and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
PubChem CID18733597
Molecular FormulaC31H35FN4O
Molecular Weight498.65 g/mol
Exact Mass498.28
IUPAC NameN-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
SMILESCCCN(Cc1nc2cc(CN3CCc4ccccc4C3)ccc2n1CCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C31H35FN4O/c1-3-15-35(31(37)25-10-7-11-27(32)19-25)22-30-33-28-18-23(12-13-29(28)36(30)16-4-2)20-34-17-14-24-8-5-6-9-26(24)21-34/h5-13,18-19H,3-4,14-17,20-22H2,1-2H3
InChIKeyULNDVNGUQUDWDM-UHFFFAOYSA-N
XLogP6.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733631
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
CID 18733047
N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide;N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-(2-methylpropyl)benzamide;2,5-difluoro-N-(2-methylpropyl)-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide;3-fluoro-N-propyl-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide
CID 161344349
3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide
CID 18733075
2,5-difluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732565
3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732852
N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-pentylbenzamide
CID 18734004
3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 18734225
3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 159808543
N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide
CID 18733670
N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]-3-[(3,3,5-trimethylazepan-1-yl)methyl]benzamide
CID 18734661
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide (CID 18733597) is N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The canonical SMILES for N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide is CCCN(Cc1nc2cc(CN3CCc4ccccc4C3)ccc2n1CCC)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The InChIKey is ULNDVNGUQUDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O/c1-3-15-35(31(37)25-10-7-11-27(32)19-25)22-30-33-28-18-23(12-13-29(28)36(30)16-4-2)20-34-17-14-24-8-5-6-9-26(24)21-34/h5-13,18-19H,3-4,14-17,20-22H2,1-2H3.
What are the key properties of N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide has a molecular weight of 498.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide is sourced from PubChem (CID 18733597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).