2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide

C33H29FN6O — CID 58338185

IUPAC2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
SMILESNC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N[C@H]1CN2CCC1CC2
InChIInChI=1S/C33H29FN6O/c34-20-8-11-25-27(16-20)38-33(37-25)24-5-3-7-30-31(24)23-4-1-2-6-29(23)40(30)21-9-10-22(32(35)41)26(17-21)36-28-18-39-14-12-19(28)13-15-39/h1-11,16-17,19,28,36H,12-15,18H2,(H2,35,41)(H,37,38)/t28-/m0/s1
InChIKeyWDLREFHPJHJOSF-NDEPHWFRSA-N
MW544.63 g/mol
LogP6.07
Rot. Bonds5

About 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide (PubChem CID 58338185) has the molecular formula C33H29FN6O and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide.

Molecular Properties

Compound Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
PubChem CID58338185
Molecular FormulaC33H29FN6O
Molecular Weight544.63 g/mol
Exact Mass544.24
IUPAC Name2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
SMILESNC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N[C@H]1CN2CCC1CC2
InChIInChI=1S/C33H29FN6O/c34-20-8-11-25-27(16-20)38-33(37-25)24-5-3-7-30-31(24)23-4-1-2-6-29(23)40(30)21-9-10-22(32(35)41)26(17-21)36-28-18-39-14-12-19(28)13-15-39/h1-11,16-17,19,28,36H,12-15,18H2,(H2,35,41)(H,37,38)/t28-/m0/s1
InChIKeyWDLREFHPJHJOSF-NDEPHWFRSA-N
XLogP6.07
TPSA91.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The IUPAC name of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide (CID 58338185) is 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide.
What is the SMILES notation for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The canonical SMILES for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide is NC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
The InChIKey is WDLREFHPJHJOSF-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H29FN6O/c34-20-8-11-25-27(16-20)38-33(37-25)24-5-3-7-30-31(24)23-4-1-2-6-29(23)40(30)21-9-10-22(32(35)41)26(17-21)36-28-18-39-14-12-19(28)13-15-39/h1-11,16-17,19,28,36H,12-15,18H2,(H2,35,41)(H,37,38)/t28-/m0/s1.
What are the key properties of 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide?
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide is sourced from PubChem (CID 58338185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).