12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C27H24FN5O — CID 58354712

IUPAC12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESFc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C27H24FN5O/c28-22-16-31-27-26(21-14-23(30-17-24(21)32-27)19-4-3-9-29-15-19)25(22)18-5-7-20(8-6-18)34-13-12-33-10-1-2-11-33/h3-9,14-17H,1-2,10-13H2,(H,31,32)
InChIKeyJOXZFBLPWGLWAY-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.45
Rot. Bonds6

About 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58354712) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58354712
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESFc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C27H24FN5O/c28-22-16-31-27-26(21-14-23(30-17-24(21)32-27)19-4-3-9-29-15-19)25(22)18-5-7-20(8-6-18)34-13-12-33-10-1-2-11-33/h3-9,14-17H,1-2,10-13H2,(H,31,32)
InChIKeyJOXZFBLPWGLWAY-UHFFFAOYSA-N
XLogP5.45
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58354712) is 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is JOXZFBLPWGLWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c28-22-16-31-27-26(21-14-23(30-17-24(21)32-27)19-4-3-9-29-15-19)25(22)18-5-7-20(8-6-18)34-13-12-33-10-1-2-11-33/h3-9,14-17H,1-2,10-13H2,(H,31,32).
What are the key properties of 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 453.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-pyridin-3-yl-13-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58354712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).