dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

C33H26N2O6S — CID 171383795

IUPACdimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-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)Oc2sc3c(C)ccc(C)c3c21
InChIInChI=1S/C33H26N2O6S/c1-18-14-15-19(2)28-23(18)24-25(31(37)39-3)27(32(38)40-4)35(29(36)21-11-6-5-7-12-21)30(41-33(24)42-28)26-22-13-9-8-10-20(22)16-17-34-26/h5-17,30H,1-4H3
InChIKeyZBTLLCLMXMQWGW-UHFFFAOYSA-N
MW578.65 g/mol
LogP6.36
Rot. Bonds4

About dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate

dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (PubChem CID 171383795) has the molecular formula C33H26N2O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate
PubChem CID171383795
Molecular FormulaC33H26N2O6S
Molecular Weight578.65 g/mol
Exact Mass578.15
IUPAC Namedimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-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)Oc2sc3c(C)ccc(C)c3c21
InChIInChI=1S/C33H26N2O6S/c1-18-14-15-19(2)28-23(18)24-25(31(37)39-3)27(32(38)40-4)35(29(36)21-11-6-5-7-12-21)30(41-33(24)42-28)26-22-13-9-8-10-20(22)16-17-34-26/h5-17,30H,1-4H3
InChIKeyZBTLLCLMXMQWGW-UHFFFAOYSA-N
XLogP6.36
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(+/-)-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)-2,3-dihydrobenzo [4,5]thieno[3,2-f][1,3]oxazepine-4,5-dicarboxylate
CID 171383788
Methyl 5-methyl-3-[2-(6-methylisoquinolin-8-yl)oxy-1-benzothiophen-6-yl]pyrazine-2-carboxylate
CID 141533867
2-[4-[3-(1-Benzothiophen-2-yl)isoquinolin-7-yl]phenyl]-1,3-oxazole
CID 146648653

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate (CID 171383795) is dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-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-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-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)Oc2sc3c(C)ccc(C)c3c21.
What is the InChIKey of dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
The InChIKey is ZBTLLCLMXMQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O6S/c1-18-14-15-19(2)28-23(18)24-25(31(37)39-3)27(32(38)40-4)35(29(36)21-11-6-5-7-12-21)30(41-33(24)42-28)26-22-13-9-8-10-20(22)16-17-34-26/h5-17,30H,1-4H3.
What are the key properties of dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate?
dimethyl 3-benzoyl-2-isoquinolin-1-yl-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate has a molecular weight of 578.65 g/mol, XLogP of 6.36, 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-6,9-dimethyl-2H-[1]benzothiolo[3,2-f][1,3]oxazepine-4,5-dicarboxylate is sourced from PubChem (CID 171383795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).