13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole

C26H32ClFN6O2 — CID 177151493

IUPAC13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole
SMILESCC.CCN(CCO)c1cc2nc3c(c(=O)n2c(-c2ccc(Cl)cc2F)n1)CCC3.Cn1cccn1
InChIInChI=1S/C20H20ClFN4O2.C4H6N2.C2H6/c1-2-25(8-9-27)17-11-18-23-16-5-3-4-14(16)20(28)26(18)19(24-17)13-7-6-12(21)10-15(13)22;1-6-4-2-3-5-6;1-2/h6-7,10-11,27H,2-5,8-9H2,1H3;2-4H,1H3;1-2H3
InChIKeySEHPAZRXYZBMTH-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.30
Rot. Bonds5

About 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole

13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole (PubChem CID 177151493) has the molecular formula C26H32ClFN6O2 and a molecular weight of 515.03 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole.

Molecular Properties

Compound Name13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole
PubChem CID177151493
Molecular FormulaC26H32ClFN6O2
Molecular Weight515.03 g/mol
Exact Mass514.23
IUPAC Name13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole
SMILESCC.CCN(CCO)c1cc2nc3c(c(=O)n2c(-c2ccc(Cl)cc2F)n1)CCC3.Cn1cccn1
InChIInChI=1S/C20H20ClFN4O2.C4H6N2.C2H6/c1-2-25(8-9-27)17-11-18-23-16-5-3-4-14(16)20(28)26(18)19(24-17)13-7-6-12(21)10-15(13)22;1-6-4-2-3-5-6;1-2/h6-7,10-11,27H,2-5,8-9H2,1H3;2-4H,1H3;1-2H3
InChIKeySEHPAZRXYZBMTH-UHFFFAOYSA-N
XLogP4.30
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole with MolForge

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Related Compounds

11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151527
8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazine;1-methylpyrazole;oxane
CID 157044450
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-methylpyrazole;oxane
CID 157044828
5-(4-chloro-2-fluorophenyl)-2-methylpyrido[3,4-b]pyrazine;1-methylpyrazole;oxane
CID 157045039
2-[ethyl-[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80791441
1-(2,4-difluorophenyl)-3-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-6,7,8,9-tetrahydropyrimido[6,1-b]quinazolin-10-one
CID 177151489
3-[(2,4-dichlorophenyl)methyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748058
2-[(6-chloro-2-methylpyrimidin-4-yl)-ethylamino]ethanol
CID 62481923
2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(N-ethylanilino)propyl]acetamide
CID 20858307
10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152190
9-chloro-5,8-difluoro-1,2,3,4-tetrahydroacridine
CID 61382811
3-[ethyl(2-hydroxyethyl)amino]-1-propylpyrazin-2-one
CID 62929380

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole?
The IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole (CID 177151493) is 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole.
What is the SMILES notation for 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole?
The canonical SMILES for 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole is CC.CCN(CCO)c1cc2nc3c(c(=O)n2c(-c2ccc(Cl)cc2F)n1)CCC3.Cn1cccn1.
What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole?
The InChIKey is SEHPAZRXYZBMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2.C4H6N2.C2H6/c1-2-25(8-9-27)17-11-18-23-16-5-3-4-14(16)20(28)26(18)19(24-17)13-7-6-12(21)10-15(13)22;1-6-4-2-3-5-6;1-2/h6-7,10-11,27H,2-5,8-9H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole?
13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole has a molecular weight of 515.03 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chloro-2-fluorophenyl)-11-[ethyl(2-hydroxyethyl)amino]-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one;ethane;1-methylpyrazole is sourced from PubChem (CID 177151493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).