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

C19H22ClN3O2 — CID 126566635

IUPAC6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1OC1CC1
InChIInChI=1S/C19H22ClN3O2/c20-14-4-3-13-15(16(14)24-12-1-2-12)25-22-18(13)21-17-11-5-9-23(10-6-11)19(17)7-8-19/h3-4,11-12,17H,1-2,5-10H2,(H,21,22)/t17-/m0/s1
InChIKeyJWYHTFKOLUVSDY-KRWDZBQOSA-N
MW359.86 g/mol
LogP4.06
Rot. Bonds4

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

6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (PubChem CID 126566635) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
PubChem CID126566635
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1OC1CC1
InChIInChI=1S/C19H22ClN3O2/c20-14-4-3-13-15(16(14)24-12-1-2-12)25-22-18(13)21-17-11-5-9-23(10-6-11)19(17)7-8-19/h3-4,11-12,17H,1-2,5-10H2,(H,21,22)/t17-/m0/s1
InChIKeyJWYHTFKOLUVSDY-KRWDZBQOSA-N
XLogP4.06
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (CID 126566635) is 6-chloro-7-cyclopropyloxy-N-[(3S)-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-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is Clc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1OC1CC1.
What is the InChIKey of 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The InChIKey is JWYHTFKOLUVSDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-14-4-3-13-15(16(14)24-12-1-2-12)25-22-18(13)21-17-11-5-9-23(10-6-11)19(17)7-8-19/h3-4,11-12,17H,1-2,5-10H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine has a molecular weight of 359.86 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-cyclopropyloxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).