8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C37H47FN6O5 — CID 66728975

IUPAC8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CN(C(=O)O)C6)CC4)c3c2)CC1
InChIInChI=1S/C37H47FN6O5/c1-37(2,49)26-15-17-41(18-16-26)20-23-3-14-31-32(19-23)44(35(39-31)40-33(45)24-4-8-27(38)9-5-24)28-10-6-25(7-11-28)34(46)43-29-12-13-30(43)22-42(21-29)36(47)48/h3-5,8-9,14,19,25-26,28-30,49H,6-7,10-13,15-18,20-22H2,1-2H3,(H,47,48)(H,39,40,45)
InChIKeyDRHPYCUMWCWBJK-UHFFFAOYSA-N
MW674.82 g/mol
LogP5.50
Rot. Bonds7

About 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 66728975) has the molecular formula C37H47FN6O5 and a molecular weight of 674.82 g/mol. Its IUPAC name is 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID66728975
Molecular FormulaC37H47FN6O5
Molecular Weight674.82 g/mol
Exact Mass674.36
IUPAC Name8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CN(C(=O)O)C6)CC4)c3c2)CC1
InChIInChI=1S/C37H47FN6O5/c1-37(2,49)26-15-17-41(18-16-26)20-23-3-14-31-32(19-23)44(35(39-31)40-33(45)24-4-8-27(38)9-5-24)28-10-6-25(7-11-28)34(46)43-29-12-13-30(43)22-42(21-29)36(47)48/h3-5,8-9,14,19,25-26,28-30,49H,6-7,10-13,15-18,20-22H2,1-2H3,(H,47,48)(H,39,40,45)
InChIKeyDRHPYCUMWCWBJK-UHFFFAOYSA-N
XLogP5.50
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (CID 66728975) is 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5C6CCC5CN(C(=O)O)C6)CC4)c3c2)CC1.
What is the InChIKey of 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DRHPYCUMWCWBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN6O5/c1-37(2,49)26-15-17-41(18-16-26)20-23-3-14-31-32(19-23)44(35(39-31)40-33(45)24-4-8-27(38)9-5-24)28-10-6-25(7-11-28)34(46)43-29-12-13-30(43)22-42(21-29)36(47)48/h3-5,8-9,14,19,25-26,28-30,49H,6-7,10-13,15-18,20-22H2,1-2H3,(H,47,48)(H,39,40,45).
What are the key properties of 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 674.82 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 66728975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).