4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C20H12FN3OS — CID 11566691

IUPAC4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(Nc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3OS/c21-11-6-7-13-15(10-11)16-14(8-9-22-19(16)25)18-17(13)24-20(26-18)23-12-4-2-1-3-5-12/h1-10H,(H,22,25)(H,23,24)
InChIKeyQTESGXZOBCCGSY-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.17
Rot. Bonds2

About 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11566691) has the molecular formula C20H12FN3OS and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11566691
Molecular FormulaC20H12FN3OS
Molecular Weight361.40 g/mol
Exact Mass361.07
IUPAC Name4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(Nc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3OS/c21-11-6-7-13-15(10-11)16-14(8-9-22-19(16)25)18-17(13)24-20(26-18)23-12-4-2-1-3-5-12/h1-10H,(H,22,25)(H,23,24)
InChIKeyQTESGXZOBCCGSY-UHFFFAOYSA-N
XLogP5.17
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11566691) is 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3sc(Nc4ccccc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is QTESGXZOBCCGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3OS/c21-11-6-7-13-15(10-11)16-14(8-9-22-19(16)25)18-17(13)24-20(26-18)23-12-4-2-1-3-5-12/h1-10H,(H,22,25)(H,23,24).
What are the key properties of 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 361.40 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11566691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).