6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C24H22Cl2N2O4 — CID 108735570

IUPAC6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)cc(Cl)c3O4)noc2c1
InChIInChI=1S/C24H22Cl2N2O4/c1-13-7-14(2)22-18(27-32-20(22)8-13)11-21(30)28-5-3-24(4-6-28)12-19(29)16-9-15(25)10-17(26)23(16)31-24/h7-10H,3-6,11-12H2,1-2H3
InChIKeyDQVJSWBHTPJDQP-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.32
Rot. Bonds2

About 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735570) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735570
Molecular FormulaC24H22Cl2N2O4
Molecular Weight473.36 g/mol
Exact Mass472.10
IUPAC Name6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)cc(Cl)c3O4)noc2c1
InChIInChI=1S/C24H22Cl2N2O4/c1-13-7-14(2)22-18(27-32-20(22)8-13)11-21(30)28-5-3-24(4-6-28)12-19(29)16-9-15(25)10-17(26)23(16)31-24/h7-10H,3-6,11-12H2,1-2H3
InChIKeyDQVJSWBHTPJDQP-UHFFFAOYSA-N
XLogP5.32
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.32
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-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739934
6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735309
6,8-dichloro-1'-[2-(4-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735520
6,8-dichloro-1'-[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810101
6,8-dichloro-1'-(3-chloro-2,2-dimethylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758629
6-methyl-1'-[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734575
prop-2-enyl 6,8-dichloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735528
6,8-dichloro-1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810218
6,8-dichloro-1'-(5-methylfuran-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735582
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735508

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735570) is 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(CC(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)cc(Cl)c3O4)noc2c1.
What is the InChIKey of 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DQVJSWBHTPJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-13-7-14(2)22-18(27-32-20(22)8-13)11-21(30)28-5-3-24(4-6-28)12-19(29)16-9-15(25)10-17(26)23(16)31-24/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 473.36 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1'-[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).