4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C16H14FN3O2S — CID 59283077

IUPAC4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCF)o3)cn12
InChIInChI=1S/C16H14FN3O2S/c1-21-14-7-5-12-15(19-14)23-16-18-11(9-20(12)16)13-6-4-10(22-13)3-2-8-17/h4-7,9H,2-3,8H2,1H3
InChIKeyOEIVXDMURYSKNS-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.11
Rot. Bonds5

About 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 59283077) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID59283077
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCOc1ccc2c(n1)sc1nc(-c3ccc(CCCF)o3)cn12
InChIInChI=1S/C16H14FN3O2S/c1-21-14-7-5-12-15(19-14)23-16-18-11(9-20(12)16)13-6-4-10(22-13)3-2-8-17/h4-7,9H,2-3,8H2,1H3
InChIKeyOEIVXDMURYSKNS-UHFFFAOYSA-N
XLogP4.11
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 59283077) is 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is COc1ccc2c(n1)sc1nc(-c3ccc(CCCF)o3)cn12.
What is the InChIKey of 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is OEIVXDMURYSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-21-14-7-5-12-15(19-14)23-16-18-11(9-20(12)16)13-6-4-10(22-13)3-2-8-17/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 331.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoropropyl)furan-2-yl]-10-methoxy-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 59283077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).