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

C25H25ClN2O4 — CID 108735309

IUPAC6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2onc(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)c(C)cc3O4)c2c1
InChIInChI=1S/C25H25ClN2O4/c1-14-8-16(3)24-17(9-14)20(27-32-24)12-23(30)28-6-4-25(5-7-28)13-21(29)18-11-19(26)15(2)10-22(18)31-25/h8-11H,4-7,12-13H2,1-3H3
InChIKeyROXGHDGVTINPGN-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.98
Rot. Bonds2

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

6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735309) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735309
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2onc(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)c(C)cc3O4)c2c1
InChIInChI=1S/C25H25ClN2O4/c1-14-8-16(3)24-17(9-14)20(27-32-24)12-23(30)28-6-4-25(5-7-28)13-21(29)18-11-19(26)15(2)10-22(18)31-25/h8-11H,4-7,12-13H2,1-3H3
InChIKeyROXGHDGVTINPGN-UHFFFAOYSA-N
XLogP4.98
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735022
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735312
6-methyl-1'-[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734575
6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735570
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739934
6-chloro-7-methyl-1'-(pyridine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735231
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
6-chloro-7-methyl-1'-(3-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735213
6-chloro-1'-(4,6-dimethylpyrimidin-2-yl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774696
6-chloro-7-methyl-1'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735285
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735309) is 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2onc(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)c(C)cc3O4)c2c1.
What is the InChIKey of 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ROXGHDGVTINPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-14-8-16(3)24-17(9-14)20(27-32-24)12-23(30)28-6-4-25(5-7-28)13-21(29)18-11-19(26)15(2)10-22(18)31-25/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 452.94 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).