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

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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Related Compounds

11-(3,4-difluoroanilino)-4-(2-hydroxyethyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118261943
[5-[(4,8-dimethyl-3-methylidene-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)amino]-2-fluorophenyl] thiohypofluorite
CID 144891354
11-[4-fluoro-3-(2-fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262607
7-fluoro-6-methyl-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
CID 15712516
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
methane;9-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 161225949
2-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 115367088
2-fluoro-4-(3-fluoro-2-methylanilino)benzonitrile
CID 113295636
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[2-(dimethylamino)anilino]-2-fluorobenzonitrile
CID 106759948
6-methoxy-9-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 58512053
2-chloro-6-(3-fluoro-4-methylanilino)pyridine-4-carbonitrile
CID 83074701

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).