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

C22H29F2N5O — CID 166056254

IUPAC14,16-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
SMILESCc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C1CN(C)C1)CC1CN(C)C(C)CN31
InChIInChI=1S/C22H29F2N5O/c1-12-7-28-15(10-26(12)4)11-29(14-8-25(3)9-14)21-20(28)16-6-17(23)13(2)18(24)19(16)27(5)22(21)30/h6,12,14-15H,7-11H2,1-5H3
InChIKeyGGEZTEFFTVAHJD-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.77
Rot. Bonds1

About 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

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 (PubChem CID 166056254) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,16-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
PubChem CID166056254
Molecular FormulaC22H29F2N5O
Molecular Weight417.50 g/mol
Exact Mass417.23
IUPAC Name14,16-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
SMILESCc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C1CN(C)C1)CC1CN(C)C(C)CN31
InChIInChI=1S/C22H29F2N5O/c1-12-7-28-15(10-26(12)4)11-29(14-8-25(3)9-14)21-20(28)16-6-17(23)13(2)18(24)19(16)27(5)22(21)30/h6,12,14-15H,7-11H2,1-5H3
InChIKeyGGEZTEFFTVAHJD-UHFFFAOYSA-N
XLogP1.77
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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-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-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
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
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-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
9,11-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C1CN(C)C1)CC1CN(C)C(C)CN31.
What is the InChIKey of 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?
The InChIKey is GGEZTEFFTVAHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-12-7-28-15(10-26(12)4)11-29(14-8-25(3)9-14)21-20(28)16-6-17(23)13(2)18(24)19(16)27(5)22(21)30/h6,12,14-15H,7-11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 417.50 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166056254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).