2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile

C23H19FN4O — CID 118103447

IUPAC2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
SMILESC=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CC#N
InChIInChI=1S/C23H19FN4O/c1-15-21-12-19-18-4-2-3-5-20(18)27(13-16-6-8-17(24)9-7-16)22(19)14-28(21)23(29)26(15)11-10-25/h2-9,21H,1,11-14H2
InChIKeyHBIYHCHBCNBIBC-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.03
Rot. Bonds3

About 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile

2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile (PubChem CID 118103447) has the molecular formula C23H19FN4O and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
PubChem CID118103447
Molecular FormulaC23H19FN4O
Molecular Weight386.43 g/mol
Exact Mass386.15
IUPAC Name2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
SMILESC=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CC#N
InChIInChI=1S/C23H19FN4O/c1-15-21-12-19-18-4-2-3-5-20(18)27(13-16-6-8-17(24)9-7-16)22(19)14-28(21)23(29)26(15)11-10-25/h2-9,21H,1,11-14H2
InChIKeyHBIYHCHBCNBIBC-UHFFFAOYSA-N
XLogP4.03
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile with MolForge

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Related Compounds

2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 134594509
ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
CID 159396948
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 118884643
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 145194438
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551
4-chloro-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 21081957
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carbonitrile
CID 58799228

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile?
The IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile (CID 118103447) is 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile.
What is the SMILES notation for 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile?
The canonical SMILES for 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile is C=C1C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C(=O)N1CC#N.
What is the InChIKey of 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile?
The InChIKey is HBIYHCHBCNBIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O/c1-15-21-12-19-18-4-2-3-5-20(18)27(13-16-6-8-17(24)9-7-16)22(19)14-28(21)23(29)26(15)11-10-25/h2-9,21H,1,11-14H2.
What are the key properties of 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile?
2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile has a molecular weight of 386.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile is sourced from PubChem (CID 118103447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).