dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

C31H22N2O6S — CID 171383788

IUPACdimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2nccc3ccccc23)Oc2sc3ccccc3c21
InChIInChI=1S/C31H22N2O6S/c1-37-29(35)24-23-21-14-8-9-15-22(21)40-31(23)39-28(25-20-13-7-6-10-18(20)16-17-32-25)33(26(24)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3
InChIKeyIDJJUNRBDZRKQY-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.74
Rot. Bonds4

About dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (PubChem CID 171383788) has the molecular formula C31H22N2O6S and a molecular weight of 550.59 g/mol. Its IUPAC name is dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
PubChem CID171383788
Molecular FormulaC31H22N2O6S
Molecular Weight550.59 g/mol
Exact Mass550.12
IUPAC Namedimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2nccc3ccccc23)Oc2sc3ccccc3c21
InChIInChI=1S/C31H22N2O6S/c1-37-29(35)24-23-21-14-8-9-15-22(21)40-31(23)39-28(25-20-13-7-6-10-18(20)16-17-32-25)33(26(24)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3
InChIKeyIDJJUNRBDZRKQY-UHFFFAOYSA-N
XLogP5.74
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate with MolForge

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Related Compounds

Benzyl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1-benzothiophene-2-carboxylate
CID 132022620
Methyl 4-[(2-ethoxycarbonyl-3-methyl-1-benzothiophen-6-yl)oxy]pyridine-2-carboxylate
CID 137646944
(+/-)-Dimethyl 3-benzoyl-2-(quinolin-2-yl)-2,3-dihydrobenzo[4,5]thieno[3,2-f][1,3]oxazepine-4,5-dicarboxylate
CID 171383787
(+/-)-Dimethyl 3-benzoyl-2-(isoquinolin-1-yl)-6,9-dimethyl-2,3-dihydrobenzo[4,5]thieno [3,2-f][1,3]oxazepine-4,5-dicarboxylate
CID 171383795
1-[4-[4-Fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56390479
2-[[5-[4-[(4-Heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 58655808
3-[4-[2-[2-(1-Benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(pyridine-2-carbonylamino)methyl]phenyl]propanoic acid
CID 58979142
2-(2-Isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 59384743
Ethyl 2-(2-isoquinolin-3-yl-5-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 59384884
1-benzothiophen-2-yl-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
CID 67222869
Methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate
CID 68973067
methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoate
CID 68973068

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (CID 171383788) is dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)C(c2nccc3ccccc23)Oc2sc3ccccc3c21.
What is the InChIKey of dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The InChIKey is IDJJUNRBDZRKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O6S/c1-37-29(35)24-23-21-14-8-9-15-22(21)40-31(23)39-28(25-20-13-7-6-10-18(20)16-17-32-25)33(26(24)30(36)38-2)27(34)19-11-4-3-5-12-19/h3-17,28H,1-2H3.
What are the key properties of dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate has a molecular weight of 550.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoyl-2-isoquinolin-1-yl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate is sourced from PubChem (CID 171383788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).