4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C28H23F3N2O4S — CID 130410755

IUPAC4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC[C@@H](N1CC([C@@H]2c3ccccc3SCc3ccc4c(c32)OCC=C4)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C28H23F3N2O4S/c1-15(28(29,30)31)33-13-19(32-11-10-20(34)25(35)24(32)27(33)36)23-18-6-2-3-7-21(18)38-14-17-9-8-16-5-4-12-37-26(16)22(17)23/h2-11,15,19,23,35H,12-14H2,1H3/t15-,19?,23+/m1/s1
InChIKeyMZGQICPPCHFOCJ-IYMOSDBZSA-N
MW540.56 g/mol
LogP5.34
Rot. Bonds2

About 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 130410755) has the molecular formula C28H23F3N2O4S and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID130410755
Molecular FormulaC28H23F3N2O4S
Molecular Weight540.56 g/mol
Exact Mass540.13
IUPAC Name4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESC[C@@H](N1CC([C@@H]2c3ccccc3SCc3ccc4c(c32)OCC=C4)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C28H23F3N2O4S/c1-15(28(29,30)31)33-13-19(32-11-10-20(34)25(35)24(32)27(33)36)23-18-6-2-3-7-21(18)38-14-17-9-8-16-5-4-12-37-26(16)22(17)23/h2-11,15,19,23,35H,12-14H2,1H3/t15-,19?,23+/m1/s1
InChIKeyMZGQICPPCHFOCJ-IYMOSDBZSA-N
XLogP5.34
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Related Compounds

9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 130410662
5-hydroxy-1-[[(11S)-10-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]methyl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484350
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-[(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
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
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
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130410761
(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 167027996
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
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
9-hydroxy-2-propan-2-yl-4-(6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 130434191
(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 147624094

Frequently Asked Questions

What is the IUPAC name of 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 130410755) is 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is C[C@@H](N1CC([C@@H]2c3ccccc3SCc3ccc4c(c32)OCC=C4)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is MZGQICPPCHFOCJ-IYMOSDBZSA-N. The full InChI is InChI=1S/C28H23F3N2O4S/c1-15(28(29,30)31)33-13-19(32-11-10-20(34)25(35)24(32)27(33)36)23-18-6-2-3-7-21(18)38-14-17-9-8-16-5-4-12-37-26(16)22(17)23/h2-11,15,19,23,35H,12-14H2,1H3/t15-,19?,23+/m1/s1.
What are the key properties of 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 540.56 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 130410755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).