1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

C25H25F2N3O3 — CID 134484062

IUPAC1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)N1CN(C2c3cccc(F)c3CCc3c(F)cccc32)N2C=CC(O)C(O)=C2C1=O
InChIInChI=1S/C25H25F2N3O3/c1-14(2)28-13-30(29-12-11-21(31)24(32)23(29)25(28)33)22-17-5-3-7-19(26)15(17)9-10-16-18(22)6-4-8-20(16)27/h3-8,11-12,14,21-22,31-32H,9-10,13H2,1-2H3
InChIKeyBDHXNNQOUAWQGD-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.54
Rot. Bonds2

About 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (PubChem CID 134484062) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
PubChem CID134484062
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)N1CN(C2c3cccc(F)c3CCc3c(F)cccc32)N2C=CC(O)C(O)=C2C1=O
InChIInChI=1S/C25H25F2N3O3/c1-14(2)28-13-30(29-12-11-21(31)24(32)23(29)25(28)33)22-17-5-3-7-19(26)15(17)9-10-16-18(22)6-4-8-20(16)27/h3-8,11-12,14,21-22,31-32H,9-10,13H2,1-2H3
InChIKeyBDHXNNQOUAWQGD-UHFFFAOYSA-N
XLogP3.54
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
CID 139402492
(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
CID 167028139
(2R,12E)-19,20-dihydroxy-2-phenyl-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3,5,7,12,18,21-hexaen-17-one
CID 167283427
(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one
CID 167028232
7,12-difluoro-2-propyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 20642739
3-(2,3-difluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 123616336
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
5-fluoro-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 70259099
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
(6E)-2-(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 139402464
(2R)-2-ethoxy-N-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]propanamide
CID 96538056

Frequently Asked Questions

What is the IUPAC name of 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (CID 134484062) is 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is CC(C)N1CN(C2c3cccc(F)c3CCc3c(F)cccc32)N2C=CC(O)C(O)=C2C1=O.
What is the InChIKey of 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BDHXNNQOUAWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-14(2)28-13-30(29-12-11-21(31)24(32)23(29)25(28)33)22-17-5-3-7-19(26)15(17)9-10-16-18(22)6-4-8-20(16)27/h3-8,11-12,14,21-22,31-32H,9-10,13H2,1-2H3.
What are the key properties of 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one has a molecular weight of 453.49 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 134484062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).