5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one

C16H8ClFN4O3S — CID 15988065

IUPAC5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
SMILESO=c1c2cc3c(cc2nc2sc(Nc4ccc(F)c(Cl)c4)nn12)OCO3
InChIInChI=1S/C16H8ClFN4O3S/c17-9-3-7(1-2-10(9)18)19-15-21-22-14(23)8-4-12-13(25-6-24-12)5-11(8)20-16(22)26-15/h1-5H,6H2,(H,19,21)
InChIKeyVVWFNPORPHLADK-UHFFFAOYSA-N
MW390.78 g/mol
LogP3.57
Rot. Bonds2

About 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one

5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one (PubChem CID 15988065) has the molecular formula C16H8ClFN4O3S and a molecular weight of 390.78 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
PubChem CID15988065
Molecular FormulaC16H8ClFN4O3S
Molecular Weight390.78 g/mol
Exact Mass390.00
IUPAC Name5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
SMILESO=c1c2cc3c(cc2nc2sc(Nc4ccc(F)c(Cl)c4)nn12)OCO3
InChIInChI=1S/C16H8ClFN4O3S/c17-9-3-7(1-2-10(9)18)19-15-21-22-14(23)8-4-12-13(25-6-24-12)5-11(8)20-16(22)26-15/h1-5H,6H2,(H,19,21)
InChIKeyVVWFNPORPHLADK-UHFFFAOYSA-N
XLogP3.57
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one (CID 15988065) is 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one is O=c1c2cc3c(cc2nc2sc(Nc4ccc(F)c(Cl)c4)nn12)OCO3.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
The InChIKey is VVWFNPORPHLADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4O3S/c17-9-3-7(1-2-10(9)18)19-15-21-22-14(23)8-4-12-13(25-6-24-12)5-11(8)20-16(22)26-15/h1-5H,6H2,(H,19,21).
What are the key properties of 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one?
5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one has a molecular weight of 390.78 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one is sourced from PubChem (CID 15988065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).