[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate

C23H20Cl2F2N4O4S — CID 175797325

IUPAC[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(OC(=O)N4CCNCC4)nc(=O)n(c23)C1
InChIInChI=1S/C23H20Cl2F2N4O4S/c1-34-11-9-31-19-13(21(29-22(31)32)35-23(33)30-4-2-28-3-5-30)7-15(25)18(20(19)36-10-11)12-6-14(24)17(27)8-16(12)26/h6-8,11,28H,2-5,9-10H2,1H3/t11-/m0/s1
InChIKeyAXWCRIBEBNDWMZ-NSHDSACASA-N
MW557.41 g/mol
LogP4.17
Rot. Bonds3

About [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate

[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate (PubChem CID 175797325) has the molecular formula C23H20Cl2F2N4O4S and a molecular weight of 557.41 g/mol. Its IUPAC name is [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate
PubChem CID175797325
Molecular FormulaC23H20Cl2F2N4O4S
Molecular Weight557.41 g/mol
Exact Mass556.06
IUPAC Name[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate
SMILESCO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(OC(=O)N4CCNCC4)nc(=O)n(c23)C1
InChIInChI=1S/C23H20Cl2F2N4O4S/c1-34-11-9-31-19-13(21(29-22(31)32)35-23(33)30-4-2-28-3-5-30)7-15(25)18(20(19)36-10-11)12-6-14(24)17(27)8-16(12)26/h6-8,11,28H,2-5,9-10H2,1H3/t11-/m0/s1
InChIKeyAXWCRIBEBNDWMZ-NSHDSACASA-N
XLogP4.17
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate?
The IUPAC name of [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate (CID 175797325) is [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate.
What is the SMILES notation for [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate?
The canonical SMILES for [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate is CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(Cl)cc3c(OC(=O)N4CCNCC4)nc(=O)n(c23)C1.
What is the InChIKey of [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate?
The InChIKey is AXWCRIBEBNDWMZ-NSHDSACASA-N. The full InChI is InChI=1S/C23H20Cl2F2N4O4S/c1-34-11-9-31-19-13(21(29-22(31)32)35-23(33)30-4-2-28-3-5-30)7-15(25)18(20(19)36-10-11)12-6-14(24)17(27)8-16(12)26/h6-8,11,28H,2-5,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate?
[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate has a molecular weight of 557.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl] piperazine-1-carboxylate is sourced from PubChem (CID 175797325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).