5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile

C19H18FN5O3 — CID 130227020

IUPAC5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
SMILESCC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1
InChIInChI=1S/C19H18FN5O3/c1-12(26)23-4-5-24-15(9-23)10-25-18(24)7-17(22-19(25)27)28-11-13-2-3-16(20)14(6-13)8-21/h2-3,6-7,15H,4-5,9-11H2,1H3
InChIKeyZKVOYEKVJQWGNQ-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.88
Rot. Bonds3

About 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile

5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile (PubChem CID 130227020) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
PubChem CID130227020
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
SMILESCC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1
InChIInChI=1S/C19H18FN5O3/c1-12(26)23-4-5-24-15(9-23)10-25-18(24)7-17(22-19(25)27)28-11-13-2-3-16(20)14(6-13)8-21/h2-3,6-7,15H,4-5,9-11H2,1H3
InChIKeyZKVOYEKVJQWGNQ-UHFFFAOYSA-N
XLogP0.88
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
CID 140798608
5-[(6,11-dioxo-11λ4-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130233339
2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 130232693
4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130227450
tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
CID 130226972
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343

Frequently Asked Questions

What is the IUPAC name of 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile (CID 130227020) is 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile is CC(=O)N1CCN2c3cc(OCc4ccc(F)c(C#N)c4)nc(=O)n3CC2C1.
What is the InChIKey of 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile?
The InChIKey is ZKVOYEKVJQWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-12(26)23-4-5-24-15(9-23)10-25-18(24)7-17(22-19(25)27)28-11-13-2-3-16(20)14(6-13)8-21/h2-3,6-7,15H,4-5,9-11H2,1H3.
What are the key properties of 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile?
5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile has a molecular weight of 383.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11-acetyl-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 130227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).