N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide

C36H47FN6O3 — CID 66728921

IUPACN-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5[C@@H]6CC[C@H]5CNC6)CC4)c3c2)CC1
InChIInChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44)/t25?,28?,29-,30+
InChIKeyXGUMNIOMRSQUFN-DQUGMIOQSA-N
MW630.81 g/mol
LogP5.10
Rot. Bonds7

About N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide

N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide (PubChem CID 66728921) has the molecular formula C36H47FN6O3 and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
PubChem CID66728921
Molecular FormulaC36H47FN6O3
Molecular Weight630.81 g/mol
Exact Mass630.37
IUPAC NameN-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5[C@@H]6CC[C@H]5CNC6)CC4)c3c2)CC1
InChIInChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44)/t25?,28?,29-,30+
InChIKeyXGUMNIOMRSQUFN-DQUGMIOQSA-N
XLogP5.10
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide (CID 66728921) is N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3nc(NC(=O)c4ccc(F)cc4)n(C4CCC(C(=O)N5[C@@H]6CC[C@H]5CNC6)CC4)c3c2)CC1.
What is the InChIKey of N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
The InChIKey is XGUMNIOMRSQUFN-DQUGMIOQSA-N. The full InChI is InChI=1S/C36H47FN6O3/c1-36(2,46)26-15-17-41(18-16-26)22-23-3-14-31-32(19-23)43(35(39-31)40-33(44)24-4-8-27(37)9-5-24)28-10-6-25(7-11-28)34(45)42-29-12-13-30(42)21-38-20-29/h3-5,8-9,14,19,25-26,28-30,38,46H,6-7,10-13,15-18,20-22H2,1-2H3,(H,39,40,44)/t25?,28?,29-,30+.
What are the key properties of N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide?
N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide has a molecular weight of 630.81 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 66728921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).