5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H17FN2O3S — CID 143416643

IUPAC5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC/C=C(\C=C(\F)COC)n1ccc2c(sc3nccc(OC)c32)c1=O
InChIInChI=1S/C18H17FN2O3S/c1-4-12(9-11(19)10-23-2)21-8-6-13-15-14(24-3)5-7-20-17(15)25-16(13)18(21)22/h4-9H,10H2,1-3H3/b11-9+,12-4+
InChIKeyIVHGTXCLTOGVMO-NQGRXLCKSA-N
MW360.41 g/mol
LogP3.98
Rot. Bonds5

About 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143416643) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143416643
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC/C=C(\C=C(\F)COC)n1ccc2c(sc3nccc(OC)c32)c1=O
InChIInChI=1S/C18H17FN2O3S/c1-4-12(9-11(19)10-23-2)21-8-6-13-15-14(24-3)5-7-20-17(15)25-16(13)18(21)22/h4-9H,10H2,1-3H3/b11-9+,12-4+
InChIKeyIVHGTXCLTOGVMO-NQGRXLCKSA-N
XLogP3.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143416643) is 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C/C=C(\C=C(\F)COC)n1ccc2c(sc3nccc(OC)c32)c1=O.
What is the InChIKey of 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is IVHGTXCLTOGVMO-NQGRXLCKSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-4-12(9-11(19)10-23-2)21-8-6-13-15-14(24-3)5-7-20-17(15)25-16(13)18(21)22/h4-9H,10H2,1-3H3/b11-9+,12-4+.
What are the key properties of 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 360.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-fluoro-6-methoxyhexa-2,4-dien-3-yl]-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143416643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).