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2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile

C18H14FN5O — CID 118262578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile
SMILESCn1c2c(c3ccc(Nc4ccc(C#N)c(F)c4)nc31)C(=O)NCC2
InChIInChI=1S/C18H14FN5O/c1-24-14-6-7-21-18(25)16(14)12-4-5-15(23-17(12)24)22-11-3-2-10(9-20)13(19)8-11/h2-5,8H,6-7H2,1H3,(H,21,25)(H,22,23)
InChIKeyBDNVBRPADLWWOG-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.61
Rot. Bonds2

About 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile

2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile (PubChem CID 118262578) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile
PubChem CID118262578
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile
SMILESCn1c2c(c3ccc(Nc4ccc(C#N)c(F)c4)nc31)C(=O)NCC2
InChIInChI=1S/C18H14FN5O/c1-24-14-6-7-21-18(25)16(14)12-4-5-15(23-17(12)24)22-11-3-2-10(9-20)13(19)8-11/h2-5,8H,6-7H2,1H3,(H,21,25)(H,22,23)
InChIKeyBDNVBRPADLWWOG-UHFFFAOYSA-N
XLogP2.61
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile (CID 118262578) is 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile is Cn1c2c(c3ccc(Nc4ccc(C#N)c(F)c4)nc31)C(=O)NCC2.
What is the InChIKey of 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile?
The InChIKey is BDNVBRPADLWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-24-14-6-7-21-18(25)16(14)12-4-5-15(23-17(12)24)22-11-3-2-10(9-20)13(19)8-11/h2-5,8H,6-7H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile?
2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile has a molecular weight of 335.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]benzonitrile is sourced from PubChem (CID 118262578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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