2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one

C45H43Cl5F2N10O10 — CID 158879336

IUPAC2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESC.COc1cc(N2CCN(C(=O)CCl)CC2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)cnc43)CC2)c(F)cc1Cl.O=c1[nH]c2ncc(Cl)cc2o1.O=c1[nH]c2ncccc2o1
InChIInChI=1S/C19H17Cl2FN4O4.C13H15Cl2FN2O2.C6H3ClN2O2.C6H4N2O2.CH4/c1-29-15-8-14(13(22)7-12(15)21)24-2-4-25(5-3-24)17(27)10-26-18-16(30-19(26)28)6-11(20)9-23-18;1-20-12-7-11(10(16)6-9(12)15)17-2-4-18(5-3-17)13(19)8-14;7-3-1-4-5(8-2-3)9-6(10)11-4;9-6-8-5-4(10-6)2-1-3-7-5;/h6-9H,2-5,10H2,1H3;6-7H,2-5,8H2,1H3;1-2H,(H,8,9,10);1-3H,(H,7,8,9);1H4
InChIKeyJCVNBJNRLLTGJX-UHFFFAOYSA-N
MW1099.16 g/mol
LogP7.49
Rot. Bonds7

About 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one

2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 158879336) has the molecular formula C45H43Cl5F2N10O10 and a molecular weight of 1099.16 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID158879336
Molecular FormulaC45H43Cl5F2N10O10
Molecular Weight1099.16 g/mol
Exact Mass1096.16
IUPAC Name2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESC.COc1cc(N2CCN(C(=O)CCl)CC2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)cnc43)CC2)c(F)cc1Cl.O=c1[nH]c2ncc(Cl)cc2o1.O=c1[nH]c2ncccc2o1
InChIInChI=1S/C19H17Cl2FN4O4.C13H15Cl2FN2O2.C6H3ClN2O2.C6H4N2O2.CH4/c1-29-15-8-14(13(22)7-12(15)21)24-2-4-25(5-3-24)17(27)10-26-18-16(30-19(26)28)6-11(20)9-23-18;1-20-12-7-11(10(16)6-9(12)15)17-2-4-18(5-3-17)13(19)8-14;7-3-1-4-5(8-2-3)9-6(10)11-4;9-6-8-5-4(10-6)2-1-3-7-5;/h6-9H,2-5,10H2,1H3;6-7H,2-5,8H2,1H3;1-2H,(H,8,9,10);1-3H,(H,7,8,9);1H4
InChIKeyJCVNBJNRLLTGJX-UHFFFAOYSA-N
XLogP7.49
TPSA231.37 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.16
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 158080542
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one
CID 58834349
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
CID 143061525
3-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 122343474
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
3-[2-[4-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 154854112
3-[2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 91780343
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(1,3-oxazol-2-yl)pyrazolo[4,3-b]pyridin-1-yl]ethanone
CID 142790141
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[4,3-b]pyridin-1-yl)ethanone
CID 142790176
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(4,5-dihydro-1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 70946568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 158879336) is 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one is C.COc1cc(N2CCN(C(=O)CCl)CC2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)cnc43)CC2)c(F)cc1Cl.O=c1[nH]c2ncc(Cl)cc2o1.O=c1[nH]c2ncccc2o1.
What is the InChIKey of 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is JCVNBJNRLLTGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O4.C13H15Cl2FN2O2.C6H3ClN2O2.C6H4N2O2.CH4/c1-29-15-8-14(13(22)7-12(15)21)24-2-4-25(5-3-24)17(27)10-26-18-16(30-19(26)28)6-11(20)9-23-18;1-20-12-7-11(10(16)6-9(12)15)17-2-4-18(5-3-17)13(19)8-14;7-3-1-4-5(8-2-3)9-6(10)11-4;9-6-8-5-4(10-6)2-1-3-7-5;/h6-9H,2-5,10H2,1H3;6-7H,2-5,8H2,1H3;1-2H,(H,8,9,10);1-3H,(H,7,8,9);1H4.
What are the key properties of 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 1099.16 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 158879336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).