methyl 4-(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)benzoate

C23H15FN4O2 — CID 70854303

IUPACmethyl 4-(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)benzoate
SMILESCOC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C23H15FN4O2/c1-30-23(29)14-6-4-13(5-7-14)20-17(24)11-27-22-21(20)16-9-18(26-12-19(16)28-22)15-3-2-8-25-10-15/h2-12H,1H3,(H,27,28)
InChIKeyGGUDYECMJIQUOG-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.77
Rot. Bonds3

About methyl 4-(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)benzoate

methyl 4-(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)benzoate (PubChem CID 70854303) has the molecular formula C23H15FN4O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is methyl 4-(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)benzoate.

Molecular Properties

Compound Namemethyl 4-(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)benzoate
PubChem CID70854303
Molecular FormulaC23H15FN4O2
Molecular Weight398.40 g/mol
Exact Mass398.12
IUPAC Namemethyl 4-(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)benzoate
SMILESCOC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C23H15FN4O2/c1-30-23(29)14-6-4-13(5-7-14)20-17(24)11-27-22-21(20)16-9-18(26-12-19(16)28-22)15-3-2-8-25-10-15/h2-12H,1H3,(H,27,28)
InChIKeyGGUDYECMJIQUOG-UHFFFAOYSA-N
XLogP4.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(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)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(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)benzoate?
The IUPAC name of methyl 4-(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)benzoate (CID 70854303) is methyl 4-(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)benzoate.
What is the SMILES notation for methyl 4-(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)benzoate?
The canonical SMILES for methyl 4-(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)benzoate is COC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of methyl 4-(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)benzoate?
The InChIKey is GGUDYECMJIQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O2/c1-30-23(29)14-6-4-13(5-7-14)20-17(24)11-27-22-21(20)16-9-18(26-12-19(16)28-22)15-3-2-8-25-10-15/h2-12H,1H3,(H,27,28).
What are the key properties of methyl 4-(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)benzoate?
methyl 4-(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)benzoate has a molecular weight of 398.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(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)benzoate is sourced from PubChem (CID 70854303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).