1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one

C36H26Cl2FN3O5S — CID 42628153

IUPAC1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccc(-c3ccc(F)cc3OCc3ccccc3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c21
InChIInChI=1S/C36H26Cl2FN3O5S/c37-24-18-29(38)35(40-20-24)41-13-15-42(16-14-41)36(44)28-7-4-8-31-33(28)34(43)27-11-9-23(17-32(27)48(31,45)46)26-12-10-25(39)19-30(26)47-21-22-5-2-1-3-6-22/h1-12,17-20H,13-16,21H2
InChIKeyPZKYRGLEVYVKJG-UHFFFAOYSA-N
MW702.59 g/mol
LogP7.11
Rot. Bonds6

About 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one

1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one (PubChem CID 42628153) has the molecular formula C36H26Cl2FN3O5S and a molecular weight of 702.59 g/mol. Its IUPAC name is 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one
PubChem CID42628153
Molecular FormulaC36H26Cl2FN3O5S
Molecular Weight702.59 g/mol
Exact Mass701.10
IUPAC Name1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccc(-c3ccc(F)cc3OCc3ccccc3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c21
InChIInChI=1S/C36H26Cl2FN3O5S/c37-24-18-29(38)35(40-20-24)41-13-15-42(16-14-41)36(44)28-7-4-8-31-33(28)34(43)27-11-9-23(17-32(27)48(31,45)46)26-12-10-25(39)19-30(26)47-21-22-5-2-1-3-6-22/h1-12,17-20H,13-16,21H2
InChIKeyPZKYRGLEVYVKJG-UHFFFAOYSA-N
XLogP7.11
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one (CID 42628153) is 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one is O=C1c2ccc(-c3ccc(F)cc3OCc3ccccc3)cc2S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(Cl)cc4Cl)CC3)c21.
What is the InChIKey of 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is PZKYRGLEVYVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl2FN3O5S/c37-24-18-29(38)35(40-20-24)41-13-15-42(16-14-41)36(44)28-7-4-8-31-33(28)34(43)27-11-9-23(17-32(27)48(31,45)46)26-12-10-25(39)19-30(26)47-21-22-5-2-1-3-6-22/h1-12,17-20H,13-16,21H2.
What are the key properties of 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one?
1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 702.59 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-(4-fluoro-2-phenylmethoxyphenyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 42628153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).