methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate

C17H10ClF2N5O2 — CID 171069223

IUPACmethyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate
SMILESCOC(=O)c1cnc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O2/c1-27-17(26)8-5-12-14(21-6-8)23-15(13-10(19)3-2-4-11(13)20)24-16-9(18)7-22-25(12)16/h2-7H,1H3,(H,21,23,24)
InChIKeyFDMWRRUBXGJMTM-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.49
Rot. Bonds2

About methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate

methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate (PubChem CID 171069223) has the molecular formula C17H10ClF2N5O2 and a molecular weight of 389.75 g/mol. Its IUPAC name is methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate
PubChem CID171069223
Molecular FormulaC17H10ClF2N5O2
Molecular Weight389.75 g/mol
Exact Mass389.05
IUPAC Namemethyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate
SMILESCOC(=O)c1cnc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O2/c1-27-17(26)8-5-12-14(21-6-8)23-15(13-10(19)3-2-4-11(13)20)24-16-9(18)7-22-25(12)16/h2-7H,1H3,(H,21,23,24)
InChIKeyFDMWRRUBXGJMTM-UHFFFAOYSA-N
XLogP3.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate?
The IUPAC name of methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate (CID 171069223) is methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate.
What is the SMILES notation for methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate?
The canonical SMILES for methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate is COC(=O)c1cnc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate?
The InChIKey is FDMWRRUBXGJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O2/c1-27-17(26)8-5-12-14(21-6-8)23-15(13-10(19)3-2-4-11(13)20)24-16-9(18)7-22-25(12)16/h2-7H,1H3,(H,21,23,24).
What are the key properties of methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate?
methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate has a molecular weight of 389.75 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate is sourced from PubChem (CID 171069223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).