3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C27H26F3N3O4 — CID 162688988

IUPAC3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCC1CC(c2cc(F)ccc2OC(F)F)N2C(C1)N(C)C(=O)c1c(OCc3ccccc3)c(=O)ccn12
InChIInChI=1S/C27H26F3N3O4/c1-16-12-20(19-14-18(28)8-9-22(19)37-27(29)30)33-23(13-16)31(2)26(35)24-25(21(34)10-11-32(24)33)36-15-17-6-4-3-5-7-17/h3-11,14,16,20,23,27H,12-13,15H2,1-2H3
InChIKeyICGMIIPOIMYTFZ-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.69
Rot. Bonds6

About 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162688988) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162688988
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCC1CC(c2cc(F)ccc2OC(F)F)N2C(C1)N(C)C(=O)c1c(OCc3ccccc3)c(=O)ccn12
InChIInChI=1S/C27H26F3N3O4/c1-16-12-20(19-14-18(28)8-9-22(19)37-27(29)30)33-23(13-16)31(2)26(35)24-25(21(34)10-11-32(24)33)36-15-17-6-4-3-5-7-17/h3-11,14,16,20,23,27H,12-13,15H2,1-2H3
InChIKeyICGMIIPOIMYTFZ-UHFFFAOYSA-N
XLogP4.69
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione 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

2-[(2R,12S)-5,6-difluoro-13-methyl-14,17-dioxo-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaen-2-yl]benzonitrile
CID 163818868
2-(10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;propane
CID 155705271
(3R)-2-[(11S)-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698725
(3R,6R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-6-methyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138698760
(2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164741396
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
CID 86613556
(2R)-3-(2-methoxyethyl)-2-methyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 170064827
(3R)-2-(4-benzyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155683809
(3R)-2-(4-tert-butyl-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155683796
(3R)-2-[(3,4-difluorophenyl)-thiophen-2-ylmethyl]-11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 171784686
(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831786

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162688988) is 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CC1CC(c2cc(F)ccc2OC(F)F)N2C(C1)N(C)C(=O)c1c(OCc3ccccc3)c(=O)ccn12.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ICGMIIPOIMYTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-12-20(19-14-18(28)8-9-22(19)37-27(29)30)33-23(13-16)31(2)26(35)24-25(21(34)10-11-32(24)33)36-15-17-6-4-3-5-7-17/h3-11,14,16,20,23,27H,12-13,15H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 513.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-fluorophenyl]-5,8-dimethyl-11-phenylmethoxy-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162688988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).