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

C20H26FN5O2 — CID 167204042

IUPAC16-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
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)N(C2COC2)CC2CN(C)C(C)CN12
InChIInChI=1S/C20H26FN5O2/c1-11-6-25-13(7-23(11)3)8-26(14-9-28-10-14)18-17(25)15-5-16(21)12(2)22-19(15)24(4)20(18)27/h5,11,13-14H,6-10H2,1-4H3
InChIKeyBYTUHEADEVKUEW-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.11
Rot. Bonds1

About 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

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 (PubChem CID 167204042) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID167204042
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name16-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
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)N(C2COC2)CC2CN(C)C(C)CN12
InChIInChI=1S/C20H26FN5O2/c1-11-6-25-13(7-23(11)3)8-26(14-9-28-10-14)18-17(25)15-5-16(21)12(2)22-19(15)24(4)20(18)27/h5,11,13-14H,6-10H2,1-4H3
InChIKeyBYTUHEADEVKUEW-UHFFFAOYSA-N
XLogP1.11
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166055880
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
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
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-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
11-chloro-4,5,9,12,15-pentamethyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 165158572
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
11-fluoro-15-iodo-4,5,12-trimethyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167104718
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(cc1F)c1c(c(=O)n2C)N(C2COC2)CC2CN(C)C(C)CN12.
What is the InChIKey of 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?
The InChIKey is BYTUHEADEVKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-11-6-25-13(7-23(11)3)8-26(14-9-28-10-14)18-17(25)15-5-16(21)12(2)22-19(15)24(4)20(18)27/h5,11,13-14H,6-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 387.46 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167204042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).