N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

C18H19N3O2 — CID 22579561

IUPACN-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C18H19N3O2/c22-18(19-12-14-5-4-10-23-14)13-7-8-16-15(11-13)20-17-6-2-1-3-9-21(16)17/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,19,22)
InChIKeyPFWLRBQIDKUVDH-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.29
Rot. Bonds3

About N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 22579561) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
PubChem CID22579561
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC NameN-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C18H19N3O2/c22-18(19-12-14-5-4-10-23-14)13-7-8-16-15(11-13)20-17-6-2-1-3-9-21(16)17/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,19,22)
InChIKeyPFWLRBQIDKUVDH-UHFFFAOYSA-N
XLogP3.29
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (CID 22579561) is N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is PFWLRBQIDKUVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-18(19-12-14-5-4-10-23-14)13-7-8-16-15(11-13)20-17-6-2-1-3-9-21(16)17/h4-5,7-8,10-11H,1-3,6,9,12H2,(H,19,22).
What are the key properties of N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 22579561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).