13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene

C22H22F2N2 — CID 162573406

IUPAC13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C)(C)C2(F)F
InChIInChI=1S/C22H22F2N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)26-16(21(3,4)22(15,23)24)11-25(5)20(26)18(12)14/h6-11,19H,1-5H3
InChIKeyKGIHUFKNDNJDHG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.24
Rot. Bonds

About 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene

13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene (PubChem CID 162573406) has the molecular formula C22H22F2N2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene.

Molecular Properties

Compound Name13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
PubChem CID162573406
Molecular FormulaC22H22F2N2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C)(C)C2(F)F
InChIInChI=1S/C22H22F2N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)26-16(21(3,4)22(15,23)24)11-25(5)20(26)18(12)14/h6-11,19H,1-5H3
InChIKeyKGIHUFKNDNJDHG-UHFFFAOYSA-N
XLogP3.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,9,13,13,17-Pentamethyl-12,12-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573410
6,9,12,12,17-Pentamethyl-13,13-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573413
6,9,17-Trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573415
13,13-Difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573452
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251

Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The IUPAC name of 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene (CID 162573406) is 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene.
What is the SMILES notation for 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The canonical SMILES for 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene is CC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C)(C)C2(F)F.
What is the InChIKey of 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The InChIKey is KGIHUFKNDNJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)26-16(21(3,4)22(15,23)24)11-25(5)20(26)18(12)14/h6-11,19H,1-5H3.
What are the key properties of 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene has a molecular weight of 352.43 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene is sourced from PubChem (CID 162573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).