5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C20H18FN3OS — CID 130345602

IUPAC5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1sc2c(c1C1=CCCc3cc(F)ccc31)COCc1nnc(C)n1-2
InChIInChI=1S/C20H18FN3OS/c1-11-19(16-5-3-4-13-8-14(21)6-7-15(13)16)17-9-25-10-18-23-22-12(2)24(18)20(17)26-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBKNUEFIETPVROC-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.49
Rot. Bonds1

About 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 130345602) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID130345602
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1sc2c(c1C1=CCCc3cc(F)ccc31)COCc1nnc(C)n1-2
InChIInChI=1S/C20H18FN3OS/c1-11-19(16-5-3-4-13-8-14(21)6-7-15(13)16)17-9-25-10-18-23-22-12(2)24(18)20(17)26-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBKNUEFIETPVROC-UHFFFAOYSA-N
XLogP4.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 130345602) is 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is Cc1sc2c(c1C1=CCCc3cc(F)ccc31)COCc1nnc(C)n1-2.
What is the InChIKey of 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is BKNUEFIETPVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-11-19(16-5-3-4-13-8-14(21)6-7-15(13)16)17-9-25-10-18-23-22-12(2)24(18)20(17)26-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 367.45 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3,4-dihydronaphthalen-1-yl)-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 130345602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).