3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one

C22H20ClN3O3 — CID 141190188

IUPAC3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one
SMILESCCn1cc(-c2nc3ccccc3o2)c(=O)c2cc(N3CCOCC3)c(Cl)cc21
InChIInChI=1S/C22H20ClN3O3/c1-2-25-13-15(22-24-17-5-3-4-6-20(17)29-22)21(27)14-11-19(16(23)12-18(14)25)26-7-9-28-10-8-26/h3-6,11-13H,2,7-10H2,1H3
InChIKeyKAVOPMNFMOUZSU-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.32
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one

3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one (PubChem CID 141190188) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one
PubChem CID141190188
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one
SMILESCCn1cc(-c2nc3ccccc3o2)c(=O)c2cc(N3CCOCC3)c(Cl)cc21
InChIInChI=1S/C22H20ClN3O3/c1-2-25-13-15(22-24-17-5-3-4-6-20(17)29-22)21(27)14-11-19(16(23)12-18(14)25)26-7-9-28-10-8-26/h3-6,11-13H,2,7-10H2,1H3
InChIKeyKAVOPMNFMOUZSU-UHFFFAOYSA-N
XLogP4.32
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one (CID 141190188) is 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one is CCn1cc(-c2nc3ccccc3o2)c(=O)c2cc(N3CCOCC3)c(Cl)cc21.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one?
The InChIKey is KAVOPMNFMOUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-2-25-13-15(22-24-17-5-3-4-6-20(17)29-22)21(27)14-11-19(16(23)12-18(14)25)26-7-9-28-10-8-26/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one?
3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one has a molecular weight of 409.87 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-7-chloro-1-ethyl-6-morpholin-4-ylquinolin-4-one is sourced from PubChem (CID 141190188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).