12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H21ClN6O2 — CID 87052507

IUPAC12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CCc1nc2ccc(Cl)cc2[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H21ClN6O2/c26-16-6-7-18-20(12-16)28-22(27-18)8-9-24(33)31-11-10-17-21(14-31)29-23-13-19(30-32(23)25(17)34)15-4-2-1-3-5-15/h1-7,12-13,30H,8-11,14H2,(H,27,28)
InChIKeyNVGVKOBTEPSINM-UHFFFAOYSA-N
MW472.94 g/mol
LogP3.74
Rot. Bonds4

About 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052507) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052507
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(CCc1nc2ccc(Cl)cc2[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C25H21ClN6O2/c26-16-6-7-18-20(12-16)28-22(27-18)8-9-24(33)31-11-10-17-21(14-31)29-23-13-19(30-32(23)25(17)34)15-4-2-1-3-5-15/h1-7,12-13,30H,8-11,14H2,(H,27,28)
InChIKeyNVGVKOBTEPSINM-UHFFFAOYSA-N
XLogP3.74
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052507) is 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(CCc1nc2ccc(Cl)cc2[nH]1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NVGVKOBTEPSINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c26-16-6-7-18-20(12-16)28-22(27-18)8-9-24(33)31-11-10-17-21(14-31)29-23-13-19(30-32(23)25(17)34)15-4-2-1-3-5-15/h1-7,12-13,30H,8-11,14H2,(H,27,28).
What are the key properties of 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 472.94 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).