9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C25H25N3O4S — CID 53097160

IUPAC9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN(C)S(=O)(=O)c1cc2c(cc1N1CCc3ccccc3C1)Oc1ccccc1NC2=O
InChIInChI=1S/C25H25N3O4S/c1-3-27(2)33(30,31)24-14-19-23(32-22-11-7-6-10-20(22)26-25(19)29)15-21(24)28-13-12-17-8-4-5-9-18(17)16-28/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,26,29)
InChIKeyUUGWTHRJUSLTGJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.25
Rot. Bonds4

About 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097160) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097160
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCCN(C)S(=O)(=O)c1cc2c(cc1N1CCc3ccccc3C1)Oc1ccccc1NC2=O
InChIInChI=1S/C25H25N3O4S/c1-3-27(2)33(30,31)24-14-19-23(32-22-11-7-6-10-20(22)26-25(19)29)15-21(24)28-13-12-17-8-4-5-9-18(17)16-28/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,26,29)
InChIKeyUUGWTHRJUSLTGJ-UHFFFAOYSA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097160) is 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is CCN(C)S(=O)(=O)c1cc2c(cc1N1CCc3ccccc3C1)Oc1ccccc1NC2=O.
What is the InChIKey of 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is UUGWTHRJUSLTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-27(2)33(30,31)24-14-19-23(32-22-11-7-6-10-20(22)26-25(19)29)15-21(24)28-13-12-17-8-4-5-9-18(17)16-28/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,26,29).
What are the key properties of 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 463.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).