5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H17FN4O2S — CID 54582494

IUPAC5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIInChI=1S/C20H17FN4O2S/c1-11(2)9-23-14-6-7-22-19-16(14)17-18(28-19)20(26)25(10-24-17)12-4-5-15(27-3)13(21)8-12/h4-8,10H,1,9H2,2-3H3,(H,22,23)
InChIKeyWMYDDNATIVVRLS-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.13
Rot. Bonds5

About 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54582494) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54582494
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIInChI=1S/C20H17FN4O2S/c1-11(2)9-23-14-6-7-22-19-16(14)17-18(28-19)20(26)25(10-24-17)12-4-5-15(27-3)13(21)8-12/h4-8,10H,1,9H2,2-3H3,(H,22,23)
InChIKeyWMYDDNATIVVRLS-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54582494) is 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is WMYDDNATIVVRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-11(2)9-23-14-6-7-22-19-16(14)17-18(28-19)20(26)25(10-24-17)12-4-5-15(27-3)13(21)8-12/h4-8,10H,1,9H2,2-3H3,(H,22,23).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 396.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54582494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).