N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide

C18H16N4O5 — CID 177373912

IUPACN-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide
SMILESCc1noc2c1C(=O)c1oc(C(=O)NCCCn3ccnc3)c(C)c1C2=O
InChIInChI=1S/C18H16N4O5/c1-9-11-13(23)17-12(10(2)21-27-17)14(24)16(11)26-15(9)18(25)20-4-3-6-22-7-5-19-8-22/h5,7-8H,3-4,6H2,1-2H3,(H,20,25)
InChIKeyJNMKWBZTWICKJM-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.68
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide

N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide (PubChem CID 177373912) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide
PubChem CID177373912
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide
SMILESCc1noc2c1C(=O)c1oc(C(=O)NCCCn3ccnc3)c(C)c1C2=O
InChIInChI=1S/C18H16N4O5/c1-9-11-13(23)17-12(10(2)21-27-17)14(24)16(11)26-15(9)18(25)20-4-3-6-22-7-5-19-8-22/h5,7-8H,3-4,6H2,1-2H3,(H,20,25)
InChIKeyJNMKWBZTWICKJM-UHFFFAOYSA-N
XLogP1.68
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide (CID 177373912) is N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide is Cc1noc2c1C(=O)c1oc(C(=O)NCCCn3ccnc3)c(C)c1C2=O.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide?
The InChIKey is JNMKWBZTWICKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-9-11-13(23)17-12(10(2)21-27-17)14(24)16(11)26-15(9)18(25)20-4-3-6-22-7-5-19-8-22/h5,7-8H,3-4,6H2,1-2H3,(H,20,25).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide has a molecular weight of 368.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3,7-dimethyl-4,8-dioxofuro[2,3-f][1,2]benzoxazole-6-carboxamide is sourced from PubChem (CID 177373912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).