6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine

C17H20ClN3O2 — CID 126566503

IUPAC6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine
SMILESCOc1c(Cl)ccc2c(NC3C4CCN(CC4)C34CC4)noc12
InChIInChI=1S/C17H20ClN3O2/c1-22-14-12(18)3-2-11-13(14)23-20-16(11)19-15-10-4-8-21(9-5-10)17(15)6-7-17/h2-3,10,15H,4-9H2,1H3,(H,19,20)
InChIKeyWSVLXIAGVKIHLY-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.53
Rot. Bonds3

About 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine

6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine (PubChem CID 126566503) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine
PubChem CID126566503
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine
SMILESCOc1c(Cl)ccc2c(NC3C4CCN(CC4)C34CC4)noc12
InChIInChI=1S/C17H20ClN3O2/c1-22-14-12(18)3-2-11-13(14)23-20-16(11)19-15-10-4-8-21(9-5-10)17(15)6-7-17/h2-3,10,15H,4-9H2,1H3,(H,19,20)
InChIKeyWSVLXIAGVKIHLY-UHFFFAOYSA-N
XLogP3.53
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine (CID 126566503) is 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine is COc1c(Cl)ccc2c(NC3C4CCN(CC4)C34CC4)noc12.
What is the InChIKey of 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine?
The InChIKey is WSVLXIAGVKIHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-22-14-12(18)3-2-11-13(14)23-20-16(11)19-15-10-4-8-21(9-5-10)17(15)6-7-17/h2-3,10,15H,4-9H2,1H3,(H,19,20).
What are the key properties of 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine?
6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine has a molecular weight of 333.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).