5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H12FN5O2S — CID 54582005

IUPAC5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12
InChIInChI=1S/C18H12FN5O2S/c1-3-6-20-16-13-14-15(27-17(13)22-8-21-16)18(25)24(9-23-14)12-5-4-10(26-2)7-11(12)19/h1,4-5,7-9H,6H2,2H3,(H,20,21,22)
InChIKeyWBUGNEOKPPFOQE-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.58
Rot. Bonds4

About 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54582005) has the molecular formula C18H12FN5O2S and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54582005
Molecular FormulaC18H12FN5O2S
Molecular Weight381.39 g/mol
Exact Mass381.07
IUPAC Name5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12
InChIInChI=1S/C18H12FN5O2S/c1-3-6-20-16-13-14-15(27-17(13)22-8-21-16)18(25)24(9-23-14)12-5-4-10(26-2)7-11(12)19/h1,4-5,7-9H,6H2,2H3,(H,20,21,22)
InChIKeyWBUGNEOKPPFOQE-UHFFFAOYSA-N
XLogP2.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

5-(4-methylphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582004
5-(3-fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584889
13-(3-aminoanilino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 88987942
5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 58837085
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634323
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580947
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 153048129
13-amino-5-(4-methoxyphenyl)-8-thia-3,5-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 163556634
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
13-(dimethylamino)-5-(6-propyl-3-pyridinyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70868933

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54582005) is 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12.
What is the InChIKey of 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is WBUGNEOKPPFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2S/c1-3-6-20-16-13-14-15(27-17(13)22-8-21-16)18(25)24(9-23-14)12-5-4-10(26-2)7-11(12)19/h1,4-5,7-9H,6H2,2H3,(H,20,21,22).
What are the key properties of 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 381.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54582005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).