3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one

C17H22N4O3 — CID 126705560

IUPAC3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one
SMILESNc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCOCC1
InChIInChI=1S/C17H22N4O3/c18-16-19-14-10-13(20-6-1-7-24-17(20)22)2-3-15(14)21(16)11-12-4-8-23-9-5-12/h2-3,10,12H,1,4-9,11H2,(H2,18,19)
InChIKeyWOLCWWGSQCYZNJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.39
Rot. Bonds3

About 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one

3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one (PubChem CID 126705560) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one
PubChem CID126705560
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one
SMILESNc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCOCC1
InChIInChI=1S/C17H22N4O3/c18-16-19-14-10-13(20-6-1-7-24-17(20)22)2-3-15(14)21(16)11-12-4-8-23-9-5-12/h2-3,10,12H,1,4-9,11H2,(H2,18,19)
InChIKeyWOLCWWGSQCYZNJ-UHFFFAOYSA-N
XLogP2.39
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-amino-1-cyclopentylbenzimidazol-5-yl)-1,3-oxazinan-2-one
CID 126705571
1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 63712640
5-chloro-6-fluoro-1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 66077538
1-(cyclopentylmethyl)-5-methylbenzimidazol-2-amine
CID 43662072
1-(cyclohexylmethyl)-5-fluorobenzimidazol-2-amine
CID 43662075
CID 89304662
CID 89304662
5-fluoro-1-(oxan-4-ylmethyl)benzimidazole-2-carboxylic acid
CID 124926519
5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
CID 113487879
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one (CID 126705560) is 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one is Nc1nc2cc(N3CCCOC3=O)ccc2n1CC1CCOCC1.
What is the InChIKey of 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one?
The InChIKey is WOLCWWGSQCYZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-16-19-14-10-13(20-6-1-7-24-17(20)22)2-3-15(14)21(16)11-12-4-8-23-9-5-12/h2-3,10,12H,1,4-9,11H2,(H2,18,19).
What are the key properties of 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one?
3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one has a molecular weight of 330.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 126705560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).