4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C21H23F2N3O3 — CID 162689094

IUPAC4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(CCC(F)F)CCC12
InChIInChI=1S/C21H23F2N3O3/c1-24-17-10-8-14(7-9-16(22)23)18(13-5-3-2-4-6-13)26(17)25-12-11-15(27)20(28)19(25)21(24)29/h2-6,11-12,14,16-18,28H,7-10H2,1H3
InChIKeyRLHBPMSTHAZHLO-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.10
Rot. Bonds4

About 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162689094) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162689094
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(CCC(F)F)CCC12
InChIInChI=1S/C21H23F2N3O3/c1-24-17-10-8-14(7-9-16(22)23)18(13-5-3-2-4-6-13)26(17)25-12-11-15(27)20(28)19(25)21(24)29/h2-6,11-12,14,16-18,28H,7-10H2,1H3
InChIKeyRLHBPMSTHAZHLO-UHFFFAOYSA-N
XLogP3.10
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689105
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
CID 166959932
5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
CID 162689031
(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
CID 168831796
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
11-hydroxy-3,4,4,8-tetramethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666510
3-(2-chlorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666509
5-hydroxy-3-methyl-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;propane-2-thiol
CID 162689022

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162689094) is 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(CCC(F)F)CCC12.
What is the InChIKey of 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is RLHBPMSTHAZHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-24-17-10-8-14(7-9-16(22)23)18(13-5-3-2-4-6-13)26(17)25-12-11-15(27)20(28)19(25)21(24)29/h2-6,11-12,14,16-18,28H,7-10H2,1H3.
What are the key properties of 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 403.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162689094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).