[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate

C21H19N3O5 — CID 126481877

IUPAC[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate
SMILESO=C(O)OC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C21H19N3O5/c25-15-3-1-12-7-14-10-21(16(12)9-15,29-20(27)28)5-6-24(14)19(26)13-2-4-17-18(8-13)23-11-22-17/h1-4,8-9,11,14,25H,5-7,10H2,(H,22,23)(H,27,28)
InChIKeyVUFOUDNZQFSAKP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.02
Rot. Bonds2

About [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate

[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate (PubChem CID 126481877) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate
PubChem CID126481877
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate
SMILESO=C(O)OC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3ccc(O)cc31)C2
InChIInChI=1S/C21H19N3O5/c25-15-3-1-12-7-14-10-21(16(12)9-15,29-20(27)28)5-6-24(14)19(26)13-2-4-17-18(8-13)23-11-22-17/h1-4,8-9,11,14,25H,5-7,10H2,(H,22,23)(H,27,28)
InChIKeyVUFOUDNZQFSAKP-UHFFFAOYSA-N
XLogP3.02
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate?
The IUPAC name of [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate (CID 126481877) is [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate.
What is the SMILES notation for [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate?
The canonical SMILES for [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate is O=C(O)OC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3ccc(O)cc31)C2.
What is the InChIKey of [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate?
The InChIKey is VUFOUDNZQFSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-15-3-1-12-7-14-10-21(16(12)9-15,29-20(27)28)5-6-24(14)19(26)13-2-4-17-18(8-13)23-11-22-17/h1-4,8-9,11,14,25H,5-7,10H2,(H,22,23)(H,27,28).
What are the key properties of [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate?
[10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate has a molecular weight of 393.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl] hydrogen carbonate is sourced from PubChem (CID 126481877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).