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

C21H12ClFN2O2 — CID 155762024

IUPAC2-[(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
SMILESO=C1c2c(nc3cc(F)ccc3c2OCc2ccc(Cl)cc2)-c2cccn21
InChIInChI=1S/C21H12ClFN2O2/c22-13-5-3-12(4-6-13)11-27-20-15-8-7-14(23)10-16(15)24-19-17-2-1-9-25(17)21(26)18(19)20/h1-10H,11H2
InChIKeyNAVGHWLVMHVIJF-UHFFFAOYSA-N
MW378.79 g/mol
LogP5.08
Rot. Bonds3

About 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

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 (PubChem CID 155762024) has the molecular formula C21H12ClFN2O2 and a molecular weight of 378.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155762024
Molecular FormulaC21H12ClFN2O2
Molecular Weight378.79 g/mol
Exact Mass378.06
IUPAC Name2-[(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
SMILESO=C1c2c(nc3cc(F)ccc3c2OCc2ccc(Cl)cc2)-c2cccn21
InChIInChI=1S/C21H12ClFN2O2/c22-13-5-3-12(4-6-13)11-27-20-15-8-7-14(23)10-16(15)24-19-17-2-1-9-25(17)21(26)18(19)20/h1-10H,11H2
InChIKeyNAVGHWLVMHVIJF-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]-6-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-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-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
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-[(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-(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
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
(5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126237210
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
3-[(3-chlorophenyl)methyl]-7-fluoroquinazolin-4-one
CID 40743497
5-[(4-chlorophenyl)methoxy]-2-fluoropyridine
CID 115282951
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(nc3cc(F)ccc3c2OCc2ccc(Cl)cc2)-c2cccn21.
What is the InChIKey of 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?
The InChIKey is NAVGHWLVMHVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O2/c22-13-5-3-12(4-6-13)11-27-20-15-8-7-14(23)10-16(15)24-19-17-2-1-9-25(17)21(26)18(19)20/h1-10H,11H2.
What are the key properties of 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?
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 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]-6-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 155762024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).