8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene

C16H13ClF2N6 — CID 163302571

IUPAC8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene
SMILESFc1cc(Cl)cc(F)c1C1Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C16H13ClF2N6/c17-8-4-10(18)13(11(19)5-8)15-22-12-7-20-23-14(12)9-6-21-25-3-1-2-24(15)16(9)25/h4-7,15,22H,1-3H2,(H,20,23)
InChIKeySTLRDWNPFHOTOK-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.54
Rot. Bonds1

About 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene

8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene (PubChem CID 163302571) has the molecular formula C16H13ClF2N6 and a molecular weight of 362.77 g/mol. Its IUPAC name is 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene.

Molecular Properties

Compound Name8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene
PubChem CID163302571
Molecular FormulaC16H13ClF2N6
Molecular Weight362.77 g/mol
Exact Mass362.09
IUPAC Name8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene
SMILESFc1cc(Cl)cc(F)c1C1Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C16H13ClF2N6/c17-8-4-10(18)13(11(19)5-8)15-22-12-7-20-23-14(12)9-6-21-25-3-1-2-24(15)16(9)25/h4-7,15,22H,1-3H2,(H,20,23)
InChIKeySTLRDWNPFHOTOK-UHFFFAOYSA-N
XLogP3.54
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene with MolForge

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Related Compounds

N-(3-chloro-4-fluoro-phenyl)-3,4,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxamide
CID 155343457
4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302543
5-Chloro-8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
CID 163302560
8-(2,6-Difluorophenyl)spiro[3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene-11,1'-cyclopropane]
CID 163302584
Lrrk2-IN-8
CID 163302597
8-(2-Fluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302599
8-(2,6-Difluorophenyl)-12-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302601
(11R)-8-(2,6-difluorophenyl)-11-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302640
8-(3-Chloro-2,6-difluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
CID 163302647
8-(2,6-Difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302648
8-[2-(Difluoromethyl)-6-fluorophenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302649
8-[2-Fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302650

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene?
The IUPAC name of 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene (CID 163302571) is 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene.
What is the SMILES notation for 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene?
The canonical SMILES for 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene is Fc1cc(Cl)cc(F)c1C1Nc2cn[nH]c2-c2cnn3c2N1CCC3.
What is the InChIKey of 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene?
The InChIKey is STLRDWNPFHOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N6/c17-8-4-10(18)13(11(19)5-8)15-22-12-7-20-23-14(12)9-6-21-25-3-1-2-24(15)16(9)25/h4-7,15,22H,1-3H2,(H,20,23).
What are the key properties of 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene?
8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene has a molecular weight of 362.77 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2,6-difluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,14-tetraene is sourced from PubChem (CID 163302571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).