1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H25F2N3O2 — CID 134484029

IUPAC1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccc(F)cc3CCc3cc(F)ccc31)CN(C(C)C)C2=O
InChIInChI=1S/C26H25F2N3O2/c1-15(2)29-14-31(30-11-10-23(32)16(3)24(30)26(29)33)25-21-8-6-19(27)12-17(21)4-5-18-13-20(28)7-9-22(18)25/h6-13,15,25H,4-5,14H2,1-3H3
InChIKeyVVXJSDUKCAORQD-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.08
Rot. Bonds2

About 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484029) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134484029
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCc1c2n(ccc1=O)N(C1c3ccc(F)cc3CCc3cc(F)ccc31)CN(C(C)C)C2=O
InChIInChI=1S/C26H25F2N3O2/c1-15(2)29-14-31(30-11-10-23(32)16(3)24(30)26(29)33)25-21-8-6-19(27)12-17(21)4-5-18-13-20(28)7-9-22(18)25/h6-13,15,25H,4-5,14H2,1-3H3
InChIKeyVVXJSDUKCAORQD-UHFFFAOYSA-N
XLogP4.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

5-methyl-3-propan-2-yl-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820364
1-(2-chloro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820369
1-[(11S)-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-methyl-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820377
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1-methoxypropan-2-yl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820416
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[1-(dimethylamino)propan-2-yl]-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385611
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(3S)-5-methylhexan-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820363
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1-hydroxybutan-2-yl)-5-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385582
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-methyl-3-[(1R)-1-phenylpropyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484121
1-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368768
5-hydroxy-1-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368494
1-(3,8-dimethoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 155248094
1-[(11R)-8-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368875

Frequently Asked Questions

What is the IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484029) is 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1c2n(ccc1=O)N(C1c3ccc(F)cc3CCc3cc(F)ccc31)CN(C(C)C)C2=O.
What is the InChIKey of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is VVXJSDUKCAORQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-15(2)29-14-31(30-11-10-23(32)16(3)24(30)26(29)33)25-21-8-6-19(27)12-17(21)4-5-18-13-20(28)7-9-22(18)25/h6-13,15,25H,4-5,14H2,1-3H3.
What are the key properties of 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 449.50 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).