3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C16H11ClFN5O — CID 68594477

IUPAC3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIInChI=1S/C16H11ClFN5O/c1-8-14-22-21-12-5-6-13(24-2)20-16(12)23(14)15(19-8)10-4-3-9(18)7-11(10)17/h3-7H,1-2H3
InChIKeyCIKOPVDFPXGTDP-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.45
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 68594477) has the molecular formula C16H11ClFN5O and a molecular weight of 343.75 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID68594477
Molecular FormulaC16H11ClFN5O
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC Name3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nnc3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIInChI=1S/C16H11ClFN5O/c1-8-14-22-21-12-5-6-13(24-2)20-16(12)23(14)15(19-8)10-4-3-9(18)7-11(10)17/h3-7H,1-2H3
InChIKeyCIKOPVDFPXGTDP-UHFFFAOYSA-N
XLogP3.45
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 68594477) is 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is CIKOPVDFPXGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O/c1-8-14-22-21-12-5-6-13(24-2)20-16(12)23(14)15(19-8)10-4-3-9(18)7-11(10)17/h3-7H,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 343.75 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 68594477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).