N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide

C17H21N3O3 — CID 91761822

IUPACN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)ncn3C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H21N3O3/c1-20-9-18-13-7-10(3-4-14(13)20)17(21)19-15-11-5-6-23-16(11)12(15)8-22-2/h3-4,7,9,11-12,15-16H,5-6,8H2,1-2H3,(H,19,21)/t11-,12+,15-,16-/m0/s1
InChIKeyQTMBRAXLIWRYTP-VZAMPYOESA-N
MW315.37 g/mol
LogP1.35
Rot. Bonds4

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 91761822) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID91761822
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)ncn3C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H21N3O3/c1-20-9-18-13-7-10(3-4-14(13)20)17(21)19-15-11-5-6-23-16(11)12(15)8-22-2/h3-4,7,9,11-12,15-16H,5-6,8H2,1-2H3,(H,19,21)/t11-,12+,15-,16-/m0/s1
InChIKeyQTMBRAXLIWRYTP-VZAMPYOESA-N
XLogP1.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide (CID 91761822) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide is COC[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)ncn3C)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is QTMBRAXLIWRYTP-VZAMPYOESA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-9-18-13-7-10(3-4-14(13)20)17(21)19-15-11-5-6-23-16(11)12(15)8-22-2/h3-4,7,9,11-12,15-16H,5-6,8H2,1-2H3,(H,19,21)/t11-,12+,15-,16-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide?
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91761822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).