13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

C20H16ClF2N5O — CID 163404767

IUPAC13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1cccc(F)c1C1=Nc2ncc(Cl)cc2-c2c(cnn2C2CCCCO2)N1
InChIInChI=1S/C20H16ClF2N5O/c21-11-8-12-18-15(10-25-28(18)16-6-1-2-7-29-16)26-20(27-19(12)24-9-11)17-13(22)4-3-5-14(17)23/h3-5,8-10,16H,1-2,6-7H2,(H,24,26,27)
InChIKeyZNNVZVNLJIQVIK-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.08
Rot. Bonds2

About 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (PubChem CID 163404767) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.

Molecular Properties

Compound Name13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
PubChem CID163404767
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1cccc(F)c1C1=Nc2ncc(Cl)cc2-c2c(cnn2C2CCCCO2)N1
InChIInChI=1S/C20H16ClF2N5O/c21-11-8-12-18-15(10-25-28(18)16-6-1-2-7-29-16)26-20(27-19(12)24-9-11)17-13(22)4-3-5-14(17)23/h3-5,8-10,16H,1-2,6-7H2,(H,24,26,27)
InChIKeyZNNVZVNLJIQVIK-UHFFFAOYSA-N
XLogP5.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The IUPAC name of 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (CID 163404767) is 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.
What is the SMILES notation for 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The canonical SMILES for 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is Fc1cccc(F)c1C1=Nc2ncc(Cl)cc2-c2c(cnn2C2CCCCO2)N1.
What is the InChIKey of 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The InChIKey is ZNNVZVNLJIQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c21-11-8-12-18-15(10-25-28(18)16-6-1-2-7-29-16)26-20(27-19(12)24-9-11)17-13(22)4-3-5-14(17)23/h3-5,8-10,16H,1-2,6-7H2,(H,24,26,27).
What are the key properties of 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene has a molecular weight of 415.83 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is sourced from PubChem (CID 163404767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).