11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one

C21H18ClFN4O2 — CID 177152329

IUPAC11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one
SMILESO=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1C1CC1C2
InChIInChI=1S/C21H18ClFN4O2/c22-12-1-2-13(15(23)9-12)19-20-14(10-17(24-19)26-3-5-29-6-4-26)21(28)27-16-7-11(16)8-18(27)25-20/h1-2,9-11,16H,3-8H2
InChIKeyKPUHNUZDOGVULA-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.20
Rot. Bonds2

About 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one

11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one (PubChem CID 177152329) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one
PubChem CID177152329
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one
SMILESO=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1C1CC1C2
InChIInChI=1S/C21H18ClFN4O2/c22-12-1-2-13(15(23)9-12)19-20-14(10-17(24-19)26-3-5-29-6-4-26)21(28)27-16-7-11(16)8-18(27)25-20/h1-2,9-11,16H,3-8H2
InChIKeyKPUHNUZDOGVULA-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one with MolForge

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Related Compounds

7-(4-chloro-2-fluorophenyl)-5-morpholin-4-yl-1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9-tetraen-2-one;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 177152157
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;(Z)-3-[3-(methoxymethyl)cyclobutyl]iminoprop-1-en-1-amine
CID 177151831
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;1-(spiro[3.3]heptan-2-ylmethyl)pyrazole
CID 177152134
13-(4-chloro-2-fluorophenyl)-11-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151970
4-[4-(4-chloro-2-fluorophenyl)-8-fluoroquinazolin-7-yl]morpholine
CID 175076903
4-[5-(4-chloro-2-fluorophenyl)-2-methylpyrido[3,4-b]pyrazin-7-yl]morpholine;2-methylpyridine
CID 157045652
13-(4-chloro-2-fluorophenyl)-4,4-difluoro-11-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151814
8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-2,3-dimethylpyrido[3,4-d]pyrimidin-4-one
CID 172611966
8-(4-chloro-2-fluorophenyl)-6-(2,2-dimethylmorpholin-4-yl)-2,3-dimethylpyrido[3,4-d]pyrimidin-4-one;1-methylpyrazole
CID 170711606
4-[8-(4-chloro-2-fluorophenyl)-3-methylpyrido[2,3-b]pyrazin-6-yl]morpholine
CID 157044800
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-morpholin-4-yl-2,6-naphthyridin-1-one
CID 168887588
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152057

Frequently Asked Questions

What is the IUPAC name of 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one?
The IUPAC name of 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one (CID 177152329) is 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one.
What is the SMILES notation for 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one?
The canonical SMILES for 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one is O=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1C1CC1C2.
What is the InChIKey of 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one?
The InChIKey is KPUHNUZDOGVULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c22-12-1-2-13(15(23)9-12)19-20-14(10-17(24-19)26-3-5-29-6-4-26)21(28)27-16-7-11(16)8-18(27)25-20/h1-2,9-11,16H,3-8H2.
What are the key properties of 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one?
11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one has a molecular weight of 412.85 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one is sourced from PubChem (CID 177152329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).