14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C21H26F2N4O2 — CID 167633437

IUPAC14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCCCN1C(=O)C2CN(C)C(C)CN2c2c1c(=O)n(C)c1c(F)c(C)c(F)cc21
InChIInChI=1S/C21H26F2N4O2/c1-6-7-26-19-18(27-9-11(2)24(4)10-15(27)20(26)28)13-8-14(22)12(3)16(23)17(13)25(5)21(19)29/h8,11,15H,6-7,9-10H2,1-5H3
InChIKeyYLPJYGMWDRSFBG-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.39
Rot. Bonds2

About 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167633437) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167633437
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCCCN1C(=O)C2CN(C)C(C)CN2c2c1c(=O)n(C)c1c(F)c(C)c(F)cc21
InChIInChI=1S/C21H26F2N4O2/c1-6-7-26-19-18(27-9-11(2)24(4)10-15(27)20(26)28)13-8-14(22)12(3)16(23)17(13)25(5)21(19)29/h8,11,15H,6-7,9-10H2,1-5H3
InChIKeyYLPJYGMWDRSFBG-UHFFFAOYSA-N
XLogP2.39
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Related Compounds

14,16-difluoro-9-(3-hydroxypropyl)-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167203822
14,16-difluoro-4,5,12,15-tetramethyl-9-(3-methylbutyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167633439
9-butyl-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclobutyl-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;14,16-difluoro-4,5,12,15-tetramethyl-9-(3-methylbutyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione)
CID 167633436
9-(azetidin-3-yl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167204173
14,16-difluoro-4,5,12,15-tetramethyl-9-(1-methylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056254
9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167203954
9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167698359
16-chloro-14-fluoro-4,5,12,15-tetramethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167204108
14-fluoro-4,5,12,15-tetramethyl-8-methylidene-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167704716
9,11-difluoro-2,3,8,10-tetramethyl-2,4,4a,5,6,12c-hexahydro-1H-benzo[a][3,8]phenanthrolin-7-one
CID 167633430
16-fluoro-4,5,12,15-tetramethyl-9-(oxetan-3-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167204042
9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166055907

Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167633437) is 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is CCCN1C(=O)C2CN(C)C(C)CN2c2c1c(=O)n(C)c1c(F)c(C)c(F)cc21.
What is the InChIKey of 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is YLPJYGMWDRSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-6-7-26-19-18(27-9-11(2)24(4)10-15(27)20(26)28)13-8-14(22)12(3)16(23)17(13)25(5)21(19)29/h8,11,15H,6-7,9-10H2,1-5H3.
What are the key properties of 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 404.46 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-4,5,12,15-tetramethyl-9-propyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167633437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).