2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

C21H20FN5O2 — CID 135417576

IUPAC2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-7,15,24H,8-9H2,1-3H3,(H,23,25,26,29)
InChIKeyOFSWFDMDKALHPO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.07
Rot. Bonds1

About 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione

2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (PubChem CID 135417576) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
PubChem CID135417576
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
SMILESCc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-7,15,24H,8-9H2,1-3H3,(H,23,25,26,29)
InChIKeyOFSWFDMDKALHPO-UHFFFAOYSA-N
XLogP3.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione with MolForge

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Related Compounds

6,6,13-Trimethyl-2-phenyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione
CID 135417573
6-(4-ethylphenyl)-2,9,9-trimethyl-6,9,10,11-tetrahydro[1,2,4]triazolo[5',1':2,3]pyrimido[4,5-b]quinoline-5,7(4H,8H)-dione
CID 135417574
9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4889036
9-(2-Fluorophenyl)-2,6,6-trimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4912483
9-(3,5-difluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4970926
9-(4-fluorophenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 135644650
9-(4-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735373
(2S,3R)-2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),7,12,14-tetraene-4,17-dione
CID 135745651
9-(2-fluorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135762318
(6S,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766258
(6S,9S)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766259
(6R,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766260

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The IUPAC name of 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione (CID 135417576) is 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The canonical SMILES for 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
The InChIKey is OFSWFDMDKALHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-10-23-20-25-19(29)17-15(11-4-6-12(22)7-5-11)16-13(24-18(17)27(20)26-10)8-21(2,3)9-14(16)28/h4-7,15,24H,8-9H2,1-3H3,(H,23,25,26,29).
What are the key properties of 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione?
2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione has a molecular weight of 393.42 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6,6,13-trimethyl-9,11,12,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),12,14-tetraene-4,17-dione is sourced from PubChem (CID 135417576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).