3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one

C16H19N3O3 — CID 44325189

IUPAC3-(6-methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
SMILESCOC1=CC2=C(C=C1)N=C(O2)N3C4CCCCCC4NC3=O
InChIInChI=1S/C16H19N3O3/c1-21-10-7-8-12-14(9-10)22-16(18-12)19-13-6-4-2-3-5-11(13)17-15(19)20/h7-9,11,13H,2-6H2,1H3,(H,17,20)
InChIKeyRTMFRAUTYIKCRK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.90
Rot. Bonds2

About 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one

3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one (PubChem CID 44325189) has the molecular formula C16H19N3O3 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one.

Molecular Properties

Compound Name3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
PubChem CID44325189
Molecular FormulaC16H19N3O3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name3-(6-methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
SMILESCOC1=CC2=C(C=C1)N=C(O2)N3C4CCCCCC4NC3=O
InChIInChI=1S/C16H19N3O3/c1-21-10-7-8-12-14(9-10)22-16(18-12)19-13-6-4-2-3-5-11(13)17-15(19)20/h7-9,11,13H,2-6H2,1H3,(H,17,20)
InChIKeyRTMFRAUTYIKCRK-UHFFFAOYSA-N
XLogP2.90
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity433

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]oxazole hydrochloride
CID 66797481
3-(6-methoxy-1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 15428748
3-(5,7-Difluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44324858
3-(5-Chloro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325060
3-(4,6-Difluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325061
3-(6,7-Difluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325062
3-(5,6-Difluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325173
3-(6-Methyl-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325174
3-(5-Methyl-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325187
3-(5-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325209
3-(7-Fluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325210
3-(6-Fluoro-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one
CID 44325211

Frequently Asked Questions

What is the IUPAC name of 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one?
The IUPAC name of 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one (CID 44325189) is 3-(6-methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one.
What is the SMILES notation for 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one?
The canonical SMILES for 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one is COC1=CC2=C(C=C1)N=C(O2)N3C4CCCCCC4NC3=O.
What is the InChIKey of 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one?
The InChIKey is RTMFRAUTYIKCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-21-10-7-8-12-14(9-10)22-16(18-12)19-13-6-4-2-3-5-11(13)17-15(19)20/h7-9,11,13H,2-6H2,1H3,(H,17,20).
What are the key properties of 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one?
3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one has a molecular weight of 301.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-Methoxy-1,3-benzoxazol-2-yl)-1,3a,4,5,6,7,8,8a-octahydrocyclohepta[d]imidazol-2-one is sourced from PubChem (CID 44325189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).