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

C20H16FN3O2S — CID 143416611

IUPAC5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
SMILESC#CCNc1ccnc2sc3c(c12)C=CN(c1ccc(OC)c(F)c1)C3O
InChIInChI=1S/C20H16FN3O2S/c1-3-8-22-15-6-9-23-19-17(15)13-7-10-24(20(25)18(13)27-19)12-4-5-16(26-2)14(21)11-12/h1,4-7,9-11,20,25H,8H2,2H3,(H,22,23)
InChIKeyDXMJQTUVROPPPK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.97
Rot. Bonds4

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

5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol (PubChem CID 143416611) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
PubChem CID143416611
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
SMILESC#CCNc1ccnc2sc3c(c12)C=CN(c1ccc(OC)c(F)c1)C3O
InChIInChI=1S/C20H16FN3O2S/c1-3-8-22-15-6-9-23-19-17(15)13-7-10-24(20(25)18(13)27-19)12-4-5-16(26-2)14(21)11-12/h1,4-7,9-11,20,25H,8H2,2H3,(H,22,23)
InChIKeyDXMJQTUVROPPPK-UHFFFAOYSA-N
XLogP3.97
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol (CID 143416611) is 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol is C#CCNc1ccnc2sc3c(c12)C=CN(c1ccc(OC)c(F)c1)C3O.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The InChIKey is DXMJQTUVROPPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-3-8-22-15-6-9-23-19-17(15)13-7-10-24(20(25)18(13)27-19)12-4-5-16(26-2)14(21)11-12/h1,4-7,9-11,20,25H,8H2,2H3,(H,22,23).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol has a molecular weight of 381.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol is sourced from PubChem (CID 143416611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).