5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one

C22H20ClN3O2 — CID 92576656

IUPAC5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H20ClN3O2/c23-16-8-10-21-20(12-16)26(22(27)28-21)18-5-3-11-25(14-18)13-17-9-7-15-4-1-2-6-19(15)24-17/h1-2,4,6-10,12,18H,3,5,11,13-14H2/t18-/m1/s1
InChIKeyAYIMCDUANAPSQZ-GOSISDBHSA-N
MW393.87 g/mol
LogP4.63
Rot. Bonds3

About 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one

5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 92576656) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID92576656
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Cl)cc2n1[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H20ClN3O2/c23-16-8-10-21-20(12-16)26(22(27)28-21)18-5-3-11-25(14-18)13-17-9-7-15-4-1-2-6-19(15)24-17/h1-2,4,6-10,12,18H,3,5,11,13-14H2/t18-/m1/s1
InChIKeyAYIMCDUANAPSQZ-GOSISDBHSA-N
XLogP4.63
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 46959731
5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 95808212
4-[(3R)-1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]morpholine
CID 29086432
2-[(3-chloropiperidin-1-yl)methyl]quinoline
CID 63387139
3-[1-[(4-morpholin-4-ylphenyl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 110219603
5-(4-hydroxypiperidin-1-yl)-2-[(3S)-1-(quinolin-2-ylmethyl)piperidin-3-yl]pyridazin-3-one
CID 129324498
5-chloro-3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-benzoxazol-2-one
CID 46959716
3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one
CID 110219595
5-chloro-3-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1,3-benzoxazol-2-one
CID 110219556
(8aR)-2-(oxan-4-yl)-7-(quinolin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368680
1-cyclopentyl-4-(quinolin-2-ylmethyl)piperazin-2-one
CID 46981331
(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-amine
CID 68962287

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one (CID 92576656) is 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one is O=c1oc2ccc(Cl)cc2n1[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1.
What is the InChIKey of 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is AYIMCDUANAPSQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-8-10-21-20(12-16)26(22(27)28-21)18-5-3-11-25(14-18)13-17-9-7-15-4-1-2-6-19(15)24-17/h1-2,4,6-10,12,18H,3,5,11,13-14H2/t18-/m1/s1.
What are the key properties of 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one?
5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 393.87 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3R)-1-(quinolin-2-ylmethyl)piperidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 92576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).