methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate

C17H11F2N5O2 — CID 163404771

IUPACmethyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
SMILESCOC(=O)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C17H11F2N5O2/c1-26-17(25)11-5-8-12(6-20-11)22-16(23-13-7-21-24-15(8)13)14-9(18)3-2-4-10(14)19/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyDHRZSIXALQEPSD-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.04
Rot. Bonds2

About methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate

methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate (PubChem CID 163404771) has the molecular formula C17H11F2N5O2 and a molecular weight of 355.30 g/mol. Its IUPAC name is methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
PubChem CID163404771
Molecular FormulaC17H11F2N5O2
Molecular Weight355.30 g/mol
Exact Mass355.09
IUPAC Namemethyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
SMILESCOC(=O)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2
InChIInChI=1S/C17H11F2N5O2/c1-26-17(25)11-5-8-12(6-20-11)22-16(23-13-7-21-24-15(8)13)14-9(18)3-2-4-10(14)19/h2-7H,1H3,(H,21,24)(H,22,23)
InChIKeyDHRZSIXALQEPSD-UHFFFAOYSA-N
XLogP3.04
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate with MolForge

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Related Compounds

5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
CID 170547243
8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
CID 166043233
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229
5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
CID 167683530
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547163
5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547180
8-(2,6-difluorophenyl)-13-(1H-pyrrol-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 170547214
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The IUPAC name of methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate (CID 163404771) is methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate.
What is the SMILES notation for methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The canonical SMILES for methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate is COC(=O)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.
What is the InChIKey of methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The InChIKey is DHRZSIXALQEPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O2/c1-26-17(25)11-5-8-12(6-20-11)22-16(23-13-7-21-24-15(8)13)14-9(18)3-2-4-10(14)19/h2-7H,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate has a molecular weight of 355.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate is sourced from PubChem (CID 163404771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).