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

C19H12F2N6 — CID 170547214

IUPAC8-(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
SMILESFc1cccc(F)c1C1=Nc2ncc(-c3ccc[nH]3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C19H12F2N6/c20-12-3-1-4-13(21)16(12)19-25-15-9-24-27-17(15)11-7-10(8-23-18(11)26-19)14-5-2-6-22-14/h1-9,22H,(H,24,27)(H,23,25,26)
InChIKeyIAQLFQRYCXPYKX-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.25
Rot. Bonds2

About 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

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 (PubChem CID 170547214) has the molecular formula C19H12F2N6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID170547214
Molecular FormulaC19H12F2N6
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name8-(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
SMILESFc1cccc(F)c1C1=Nc2ncc(-c3ccc[nH]3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C19H12F2N6/c20-12-3-1-4-13(21)16(12)19-25-15-9-24-27-17(15)11-7-10(8-23-18(11)26-19)14-5-2-6-22-14/h1-9,22H,(H,24,27)(H,23,25,26)
InChIKeyIAQLFQRYCXPYKX-UHFFFAOYSA-N
XLogP4.25
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(F)c1C1=Nc2ncc(-c3ccc[nH]3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 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?
The InChIKey is IAQLFQRYCXPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6/c20-12-3-1-4-13(21)16(12)19-25-15-9-24-27-17(15)11-7-10(8-23-18(11)26-19)14-5-2-6-22-14/h1-9,22H,(H,24,27)(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 362.34 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170547214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).