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

C17H20ClN3O — CID 126566559

IUPAC6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESCc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc12
InChIInChI=1S/C17H20ClN3O/c1-10-13(18)3-2-12-14(10)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17/h2-3,11,15H,4-9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyGETAAKRQWFDDOG-OAHLLOKOSA-N
MW317.82 g/mol
LogP3.83
Rot. Bonds2

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

6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (PubChem CID 126566559) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
PubChem CID126566559
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESCc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc12
InChIInChI=1S/C17H20ClN3O/c1-10-13(18)3-2-12-14(10)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17/h2-3,11,15H,4-9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyGETAAKRQWFDDOG-OAHLLOKOSA-N
XLogP3.83
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (CID 126566559) is 6-chloro-7-methyl-N-[(3R)-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-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is Cc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc12.
What is the InChIKey of 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The InChIKey is GETAAKRQWFDDOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-10-13(18)3-2-12-14(10)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17/h2-3,11,15H,4-9H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine has a molecular weight of 317.82 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).