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

C21H12ClFN2O2 — CID 147882946

IUPAC2-[(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
SMILESO=C1c2c(nc3cccc(F)c3c2OCc2ccc(Cl)cc2)-c2cccn21
InChIInChI=1S/C21H12ClFN2O2/c22-13-8-6-12(7-9-13)11-27-20-17-14(23)3-1-4-15(17)24-19-16-5-2-10-25(16)21(26)18(19)20/h1-10H,11H2
InChIKeyIAUGTYFMBDBBNI-UHFFFAOYSA-N
MW378.79 g/mol
LogP5.08
Rot. Bonds3

About 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

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 (PubChem CID 147882946) has the molecular formula C21H12ClFN2O2 and a molecular weight of 378.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID147882946
Molecular FormulaC21H12ClFN2O2
Molecular Weight378.79 g/mol
Exact Mass378.06
IUPAC Name2-[(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
SMILESO=C1c2c(nc3cccc(F)c3c2OCc2ccc(Cl)cc2)-c2cccn21
InChIInChI=1S/C21H12ClFN2O2/c22-13-8-6-12(7-9-13)11-27-20-17-14(23)3-1-4-15(17)24-19-16-5-2-10-25(16)21(26)18(19)20/h1-10H,11H2
InChIKeyIAUGTYFMBDBBNI-UHFFFAOYSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.79
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762193
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
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-(2-fluoroethoxy)-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-16-one
CID 155762144
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-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
7-chloro-9-[(4-chlorophenyl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11,13-hexaene-2,16-dione
CID 155762078
3-[(4-chlorophenyl)methoxy]-2-phenylquinazolin-4-one
CID 3774397
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963
2-[[4-(4-fluorobenzoyl)phenyl]methoxy]-3,5-dimethylquinazolin-4-one
CID 18919023
1,3-difluoro-2-[(4-iodophenyl)methoxy]benzene
CID 81269320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(nc3cccc(F)c3c2OCc2ccc(Cl)cc2)-c2cccn21.
What is the InChIKey of 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?
The InChIKey is IAUGTYFMBDBBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O2/c22-13-8-6-12(7-9-13)11-27-20-17-14(23)3-1-4-15(17)24-19-16-5-2-10-25(16)21(26)18(19)20/h1-10H,11H2.
What are the key properties of 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?
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 has a molecular weight of 378.79 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147882946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).