3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C27H22ClN3O3 — CID 154440953

IUPAC3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)OCc3cc(Cl)ccc3-4)cc2[nH]1
InChIInChI=1S/C27H22ClN3O3/c28-18-4-7-20-17(9-18)13-34-24-12-15(2-6-21(20)24)14-3-8-22-23(11-14)30-26(29-22)25-16-1-5-19(10-16)31(25)27(32)33/h2-4,6-9,11-12,16,19,25H,1,5,10,13H2,(H,29,30)(H,32,33)
InChIKeySRCVCMMEEKONED-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.65
Rot. Bonds2

About 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154440953) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154440953
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)OCc3cc(Cl)ccc3-4)cc2[nH]1
InChIInChI=1S/C27H22ClN3O3/c28-18-4-7-20-17(9-18)13-34-24-12-15(2-6-21(20)24)14-3-8-22-23(11-14)30-26(29-22)25-16-1-5-19(10-16)31(25)27(32)33/h2-4,6-9,11-12,16,19,25H,1,5,10,13H2,(H,29,30)(H,32,33)
InChIKeySRCVCMMEEKONED-UHFFFAOYSA-N
XLogP6.65
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154440953) is 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C2CCC(C2)C1c1nc2ccc(-c3ccc4c(c3)OCc3cc(Cl)ccc3-4)cc2[nH]1.
What is the InChIKey of 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SRCVCMMEEKONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c28-18-4-7-20-17(9-18)13-34-24-12-15(2-6-21(20)24)14-3-8-22-23(11-14)30-26(29-22)25-16-1-5-19(10-16)31(25)27(32)33/h2-4,6-9,11-12,16,19,25H,1,5,10,13H2,(H,29,30)(H,32,33).
What are the key properties of 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 471.94 g/mol, XLogP of 6.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(8-chloro-6H-benzo[c]chromen-3-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154440953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).