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

C21H26F2N4O3 — CID 167203822

IUPAC14,16-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
SMILESCc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(CCCO)C(=O)C1CN(C)C(C)CN31
InChIInChI=1S/C21H26F2N4O3/c1-11-9-27-15(10-24(11)3)20(29)26(6-5-7-28)19-18(27)13-8-14(22)12(2)16(23)17(13)25(4)21(19)30/h8,11,15,28H,5-7,9-10H2,1-4H3
InChIKeyMMKREAKPTUUKMW-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.36
Rot. Bonds3

About 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

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 (PubChem CID 167203822) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,16-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
PubChem CID167203822
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name14,16-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
SMILESCc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(CCCO)C(=O)C1CN(C)C(C)CN31
InChIInChI=1S/C21H26F2N4O3/c1-11-9-27-15(10-24(11)3)20(29)26(6-5-7-28)19-18(27)13-8-14(22)12(2)16(23)17(13)25(4)21(19)30/h8,11,15,28H,5-7,9-10H2,1-4H3
InChIKeyMMKREAKPTUUKMW-UHFFFAOYSA-N
XLogP1.36
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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
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
bis(14,16-difluoro-4,5,12,15-tetramethyl-9-(2-oxopropyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);16-fluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;4-fluoro-5,8,14,15-tetramethyl-9-methylidene-6,8,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraene;17-fluoro-4,5,13,16-tetramethyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-fluoro-4,5,12,15-tetramethyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;methyl 2-(14,16-difluoro-4,5,12,15-tetramethyl-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl)acetate
CID 167636460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(CCCO)C(=O)C1CN(C)C(C)CN31.
What is the InChIKey of 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?
The InChIKey is MMKREAKPTUUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-11-9-27-15(10-24(11)3)20(29)26(6-5-7-28)19-18(27)13-8-14(22)12(2)16(23)17(13)25(4)21(19)30/h8,11,15,28H,5-7,9-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 420.46 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167203822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).