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

C24H25N3O4S — CID 130434191

IUPAC9-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
SMILESCC(C)N1CC(C2C3=C(C=CCC3)CSc3ccccc32)n2c(c(O)c(=O)[nH]c2=O)C1=O
InChIInChI=1S/C24H25N3O4S/c1-13(2)26-11-17(27-20(23(26)30)21(28)22(29)25-24(27)31)19-15-8-4-3-7-14(15)12-32-18-10-6-5-9-16(18)19/h3,5-7,9-10,13,17,19,28H,4,8,11-12H2,1-2H3,(H,25,29,31)
InChIKeyJBERGPRZXQKRDH-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.18
Rot. Bonds2

About 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

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 (PubChem CID 130434191) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID130434191
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name9-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
SMILESCC(C)N1CC(C2C3=C(C=CCC3)CSc3ccccc32)n2c(c(O)c(=O)[nH]c2=O)C1=O
InChIInChI=1S/C24H25N3O4S/c1-13(2)26-11-17(27-20(23(26)30)21(28)22(29)25-24(27)31)19-15-8-4-3-7-14(15)12-32-18-10-6-5-9-16(18)19/h3,5-7,9-10,13,17,19,28H,4,8,11-12H2,1-2H3,(H,25,29,31)
InChIKeyJBERGPRZXQKRDH-UHFFFAOYSA-N
XLogP3.18
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12-pentaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 129079880
11-hydroxy-2-[(11S)-6,9,10,11-tetrahydrobenzo[c][1]benzothiepin-11-yl]spiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,2'-1,3-dioxolane]-9,12-dione
CID 170063836
(4S)-9-hydroxy-6-imidazol-1-yl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 129097132
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
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
[(8S)-3,5-dioxo-6-propan-2-yl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] 2-methylpropanoate
CID 122532533
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 129096699
[2-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-9,12,14-trioxo-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradec-10-en-11-yl]oxymethyl methyl carbonate
CID 153289898
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
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
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-[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CC(C2C3=C(C=CCC3)CSc3ccccc32)n2c(c(O)c(=O)[nH]c2=O)C1=O.
What is the InChIKey of 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?
The InChIKey is JBERGPRZXQKRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-13(2)26-11-17(27-20(23(26)30)21(28)22(29)25-24(27)31)19-15-8-4-3-7-14(15)12-32-18-10-6-5-9-16(18)19/h3,5-7,9-10,13,17,19,28H,4,8,11-12H2,1-2H3,(H,25,29,31).
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130434191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).