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

C31H34ClFN6O2 — CID 177152134

IUPAC13-(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
SMILESO=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2.c1cnn(CC2CC3(CCC3)C2)c1
InChIInChI=1S/C20H18ClFN4O2.C11H16N2/c21-12-3-4-13(15(22)10-12)18-19-14(20(27)26-5-1-2-16(26)23-19)11-17(24-18)25-6-8-28-9-7-25;1-3-11(4-1)7-10(8-11)9-13-6-2-5-12-13/h3-4,10-11H,1-2,5-9H2;2,5-6,10H,1,3-4,7-9H2
InChIKeyQPACOUORBQZYML-UHFFFAOYSA-N
MW577.10 g/mol
LogP5.50
Rot. Bonds4

About 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

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 (PubChem CID 177152134) has the molecular formula C31H34ClFN6O2 and a molecular weight of 577.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID177152134
Molecular FormulaC31H34ClFN6O2
Molecular Weight577.10 g/mol
Exact Mass576.24
IUPAC Name13-(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
SMILESO=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2.c1cnn(CC2CC3(CCC3)C2)c1
InChIInChI=1S/C20H18ClFN4O2.C11H16N2/c21-12-3-4-13(15(22)10-12)18-19-14(20(27)26-5-1-2-16(26)23-19)11-17(24-18)25-6-8-28-9-7-25;1-3-11(4-1)7-10(8-11)9-13-6-2-5-12-13/h3-4,10-11H,1-2,5-9H2;2,5-6,10H,1,3-4,7-9H2
InChIKeyQPACOUORBQZYML-UHFFFAOYSA-N
XLogP5.50
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.10
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]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 177152308
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
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
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
13-(2-fluoro-4-methylphenyl)-11-[(2S)-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 177152250
11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151779
8-(4-chloro-2-fluorophenyl)-6-(2,2-dimethylmorpholin-4-yl)-2,3-dimethylpyrido[3,4-d]pyrimidin-4-one;1-methylpyrazole
CID 170711606
11-[2,2-difluoro-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-13-(2,4-difluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152292
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
4-(4-chloro-2-fluorophenyl)-2-morpholin-4-yl-7H-pyrimido[4,5-d]pyridazin-8-one;1-cyclopropylpyrazole
CID 168887394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCC2.c1cnn(CC2CC3(CCC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is QPACOUORBQZYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2.C11H16N2/c21-12-3-4-13(15(22)10-12)18-19-14(20(27)26-5-1-2-16(26)23-19)11-17(24-18)25-6-8-28-9-7-25;1-3-11(4-1)7-10(8-11)9-13-6-2-5-12-13/h3-4,10-11H,1-2,5-9H2;2,5-6,10H,1,3-4,7-9H2.
What are the key properties of 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?
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 has a molecular weight of 577.10 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177152134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).