6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H18Cl2N2O3 — CID 108774702

IUPAC6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4cc(Cl)ccc4o3)CC1)O2
InChIInChI=1S/C21H18Cl2N2O3/c1-12-8-19-14(10-15(12)23)17(26)11-21(28-19)4-6-25(7-5-21)20-24-16-9-13(22)2-3-18(16)27-20/h2-3,8-10H,4-7,11H2,1H3
InChIKeyFKZSVXAECVAIIF-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.45
Rot. Bonds1

About 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774702) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108774702
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4cc(Cl)ccc4o3)CC1)O2
InChIInChI=1S/C21H18Cl2N2O3/c1-12-8-19-14(10-15(12)23)17(26)11-21(28-19)4-6-25(7-5-21)20-24-16-9-13(22)2-3-18(16)27-20/h2-3,8-10H,4-7,11H2,1H3
InChIKeyFKZSVXAECVAIIF-UHFFFAOYSA-N
XLogP5.45
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774702) is 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1Cl)C(=O)CC1(CCN(c3nc4cc(Cl)ccc4o3)CC1)O2.
What is the InChIKey of 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is FKZSVXAECVAIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-12-8-19-14(10-15(12)23)17(26)11-21(28-19)4-6-25(7-5-21)20-24-16-9-13(22)2-3-18(16)27-20/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 417.29 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(5-chloro-1,3-benzoxazol-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).