1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol

C19H17FN4O2 — CID 44547850

IUPAC1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol
SMILESCCC(O)C(O)c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C19H17FN4O2/c1-2-15(25)18(26)17-12(20)8-23-19-16(17)11-6-13(22-9-14(11)24-19)10-4-3-5-21-7-10/h3-9,15,18,25-26H,2H2,1H3,(H,23,24)
InChIKeyGDEWEAVRVKMZCW-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.12
Rot. Bonds4

About 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol

1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol (PubChem CID 44547850) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol.

Molecular Properties

Compound Name1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol
PubChem CID44547850
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol
SMILESCCC(O)C(O)c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C19H17FN4O2/c1-2-15(25)18(26)17-12(20)8-23-19-16(17)11-6-13(22-9-14(11)24-19)10-4-3-5-21-7-10/h3-9,15,18,25-26H,2H2,1H3,(H,23,24)
InChIKeyGDEWEAVRVKMZCW-UHFFFAOYSA-N
XLogP3.12
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol?
The IUPAC name of 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol (CID 44547850) is 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol.
What is the SMILES notation for 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol?
The canonical SMILES for 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol is CCC(O)C(O)c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.
What is the InChIKey of 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol?
The InChIKey is GDEWEAVRVKMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-2-15(25)18(26)17-12(20)8-23-19-16(17)11-6-13(22-9-14(11)24-19)10-4-3-5-21-7-10/h3-9,15,18,25-26H,2H2,1H3,(H,23,24).
What are the key properties of 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol?
1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol has a molecular weight of 352.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)butane-1,2-diol is sourced from PubChem (CID 44547850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).