4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile

C22H12FN3O2 — CID 155762145

IUPAC4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2c3c(nc4ccc(F)cc24)-c2cccn2C3=O)cc1
InChIInChI=1S/C22H12FN3O2/c23-15-7-8-17-16(10-15)21(28-12-14-5-3-13(11-24)4-6-14)19-20(25-17)18-2-1-9-26(18)22(19)27/h1-10H,12H2
InChIKeyAFSYWYYEVFNUAO-UHFFFAOYSA-N
MW369.36 g/mol
LogP4.29
Rot. Bonds3

About 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile

4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile (PubChem CID 155762145) has the molecular formula C22H12FN3O2 and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile
PubChem CID155762145
Molecular FormulaC22H12FN3O2
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Name4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2c3c(nc4ccc(F)cc24)-c2cccn2C3=O)cc1
InChIInChI=1S/C22H12FN3O2/c23-15-7-8-17-16(10-15)21(28-12-14-5-3-13(11-24)4-6-14)19-20(25-17)18-2-1-9-26(18)22(19)27/h1-10H,12H2
InChIKeyAFSYWYYEVFNUAO-UHFFFAOYSA-N
XLogP4.29
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile with MolForge

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Related Compounds

2-[(4-fluorophenyl)methoxy]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762193
2-(4-fluorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile
CID 155762283
2-[(4-chlorophenyl)methoxy]-6-fluoro-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-16-one
CID 155762024
2-[(4-fluorophenyl)methoxy]-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaene-7-carbonitrile
CID 151156115
2-(4-chlorophenoxy)-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-5-carbonitrile
CID 155762154
2-[(4-fluorophenyl)methoxy]-16-oxo-6-piperazin-1-yl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaene-7-carbonitrile
CID 155762095
2-[(4-chlorophenyl)methoxy]-4-fluoro-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-16-one
CID 147882946
2-(2,2-dimethylpropoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762043
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
9-(4-fluorophenyl)-2,16-dioxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11,13-hexaene-5-carbonitrile
CID 142432585
4-[(6-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 59255294
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile (CID 155762145) is 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2c3c(nc4ccc(F)cc24)-c2cccn2C3=O)cc1.
What is the InChIKey of 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile?
The InChIKey is AFSYWYYEVFNUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN3O2/c23-15-7-8-17-16(10-15)21(28-12-14-5-3-13(11-24)4-6-14)19-20(25-17)18-2-1-9-26(18)22(19)27/h1-10H,12H2.
What are the key properties of 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile?
4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile has a molecular weight of 369.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-16-oxo-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),4,6,9,11,13-heptaen-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 155762145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).