dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate

C19H19N3O4 — CID 168646515

IUPACdimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]cnc3c(C)c2C)C=CC=C1
InChIInChI=1S/C19H19N3O4/c1-11-12(2)16-14(20-10-21-16)9-15(11)22-8-6-5-7-13(18(23)25-3)17(22)19(24)26-4/h5-10H,1-4H3,(H,20,21)
InChIKeyVMQPVNPKVMNGFF-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.67
Rot. Bonds3

About dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168646515) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168646515
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namedimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3[nH]cnc3c(C)c2C)C=CC=C1
InChIInChI=1S/C19H19N3O4/c1-11-12(2)16-14(20-10-21-16)9-15(11)22-8-6-5-7-13(18(23)25-3)17(22)19(24)26-4/h5-10H,1-4H3,(H,20,21)
InChIKeyVMQPVNPKVMNGFF-UHFFFAOYSA-N
XLogP2.67
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate (CID 168646515) is dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3[nH]cnc3c(C)c2C)C=CC=C1.
What is the InChIKey of dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is VMQPVNPKVMNGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-11-12(2)16-14(20-10-21-16)9-15(11)22-8-6-5-7-13(18(23)25-3)17(22)19(24)26-4/h5-10H,1-4H3,(H,20,21).
What are the key properties of dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(6,7-dimethyl-3H-benzimidazol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).