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

C23H18FN5O — CID 58354583

IUPAC4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline
SMILESCOc1cc(-c2c(F)cnc3c2c2cc(-c4cccnc4)ncc2n3C)ccc1N
InChIInChI=1S/C23H18FN5O/c1-29-19-12-27-18(14-4-3-7-26-10-14)9-15(19)22-21(16(24)11-28-23(22)29)13-5-6-17(25)20(8-13)30-2/h3-12H,25H2,1-2H3
InChIKeyRZNDSNIMEFKDAZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.58
Rot. Bonds3

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

4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline (PubChem CID 58354583) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline
PubChem CID58354583
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline
SMILESCOc1cc(-c2c(F)cnc3c2c2cc(-c4cccnc4)ncc2n3C)ccc1N
InChIInChI=1S/C23H18FN5O/c1-29-19-12-27-18(14-4-3-7-26-10-14)9-15(19)22-21(16(24)11-28-23(22)29)13-5-6-17(25)20(8-13)30-2/h3-12H,25H2,1-2H3
InChIKeyRZNDSNIMEFKDAZ-UHFFFAOYSA-N
XLogP4.58
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline?
The IUPAC name of 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline (CID 58354583) is 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline?
The canonical SMILES for 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline is COc1cc(-c2c(F)cnc3c2c2cc(-c4cccnc4)ncc2n3C)ccc1N.
What is the InChIKey of 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline?
The InChIKey is RZNDSNIMEFKDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-29-19-12-27-18(14-4-3-7-26-10-14)9-15(19)22-21(16(24)11-28-23(22)29)13-5-6-17(25)20(8-13)30-2/h3-12H,25H2,1-2H3.
What are the key properties of 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline?
4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline has a molecular weight of 399.43 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyaniline is sourced from PubChem (CID 58354583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).