5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one

C24H21F2N3O2 — CID 155049208

IUPAC5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one
SMILESCC1C2[C@H]3CC[C@](Oc4ccc(=O)[nH]c4)(c4nnc(-c5c(F)cccc5F)cc43)C12C
InChIInChI=1S/C24H21F2N3O2/c1-12-21-14-8-9-24(23(12,21)2,31-13-6-7-19(30)27-11-13)22-15(14)10-18(28-29-22)20-16(25)4-3-5-17(20)26/h3-7,10-12,14,21H,8-9H2,1-2H3,(H,27,30)/t12?,14-,21?,23?,24-/m0/s1
InChIKeyWLAGVPZWAQWPPQ-UDPPTYCQSA-N
MW421.45 g/mol
LogP4.55
Rot. Bonds3

About 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one

5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one (PubChem CID 155049208) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one
PubChem CID155049208
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one
SMILESCC1C2[C@H]3CC[C@](Oc4ccc(=O)[nH]c4)(c4nnc(-c5c(F)cccc5F)cc43)C12C
InChIInChI=1S/C24H21F2N3O2/c1-12-21-14-8-9-24(23(12,21)2,31-13-6-7-19(30)27-11-13)22-15(14)10-18(28-29-22)20-16(25)4-3-5-17(20)26/h3-7,10-12,14,21H,8-9H2,1-2H3,(H,27,30)/t12?,14-,21?,23?,24-/m0/s1
InChIKeyWLAGVPZWAQWPPQ-UDPPTYCQSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618
2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]pentanamide
CID 134262393
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
CID 122683714
(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
CID 122683670
CID 163543078
CID 163543078
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
3-[[5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-1,2,4-oxadiazole
CID 123675251

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one?
The IUPAC name of 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one (CID 155049208) is 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one?
The canonical SMILES for 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one is CC1C2[C@H]3CC[C@](Oc4ccc(=O)[nH]c4)(c4nnc(-c5c(F)cccc5F)cc43)C12C.
What is the InChIKey of 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one?
The InChIKey is WLAGVPZWAQWPPQ-UDPPTYCQSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-12-21-14-8-9-24(23(12,21)2,31-13-6-7-19(30)27-11-13)22-15(14)10-18(28-29-22)20-16(25)4-3-5-17(20)26/h3-7,10-12,14,21H,8-9H2,1-2H3,(H,27,30)/t12?,14-,21?,23?,24-/m0/s1.
What are the key properties of 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one?
5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one has a molecular weight of 421.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,8R)-5-(2,6-difluorophenyl)-10,11-dimethyl-3,4-diazatetracyclo[6.3.2.02,7.09,11]trideca-2,4,6-trien-1-yl]oxy]-1H-pyridin-2-one is sourced from PubChem (CID 155049208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).