1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H24FN3O3S — CID 134385302

IUPAC1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3CSC3C(F)=CC=CC32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H24FN3O3S/c1-14(2)26-13-28(27-11-10-19(29)22(30)21(27)24(26)31)20-16-7-4-3-6-15(16)12-32-23-17(20)8-5-9-18(23)25/h3-11,14,17,20,23,30H,12-13H2,1-2H3
InChIKeyMCPMGUJLIYHNGN-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.71
Rot. Bonds2

About 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134385302) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134385302
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C2c3ccccc3CSC3C(F)=CC=CC32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C24H24FN3O3S/c1-14(2)26-13-28(27-11-10-19(29)22(30)21(27)24(26)31)20-16-7-4-3-6-15(16)12-32-23-17(20)8-5-9-18(23)25/h3-11,14,17,20,23,30H,12-13H2,1-2H3
InChIKeyMCPMGUJLIYHNGN-UHFFFAOYSA-N
XLogP3.71
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368515
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
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(1,3-dimethoxypropan-2-yl)-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368464
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-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368484
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
3-(1,3-difluoropropan-2-yl)-5-hydroxy-1-(1,2,6,11-tetrahydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 163412481
1-[(11S)-2,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-hydroxy-3-[(E)-4,4,4-trifluoro-3-methylbut-1-enyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385136
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250
5-hydroxy-1-[(6S,11R)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471862
5-hydroxy-3-(1-morpholin-4-ylpropan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368944
1-(3-chloro-7-fluoro-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 134484096

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134385302) is 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(C2c3ccccc3CSC3C(F)=CC=CC32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is MCPMGUJLIYHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-14(2)26-13-28(27-11-10-19(29)22(30)21(27)24(26)31)20-16-7-4-3-6-15(16)12-32-23-17(20)8-5-9-18(23)25/h3-11,14,17,20,23,30H,12-13H2,1-2H3.
What are the key properties of 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 453.54 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4a,6,11,11a-tetrahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134385302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).