5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid

C25H30N2O6S — CID 89370808

IUPAC5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCN2CCOc3cc4c(c(C5CC5)c32)CCN(C(=O)O)CC4)cc1
InChIInChI=1S/C25H30N2O6S/c1-17-2-6-20(7-3-17)34(30,31)33-15-13-26-12-14-32-22-16-19-8-10-27(25(28)29)11-9-21(19)23(24(22)26)18-4-5-18/h2-3,6-7,16,18H,4-5,8-15H2,1H3,(H,28,29)
InChIKeySQRVNRLEDLTGIR-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.56
Rot. Bonds6

About 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid

5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid (PubChem CID 89370808) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid
PubChem CID89370808
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCN2CCOc3cc4c(c(C5CC5)c32)CCN(C(=O)O)CC4)cc1
InChIInChI=1S/C25H30N2O6S/c1-17-2-6-20(7-3-17)34(30,31)33-15-13-26-12-14-32-22-16-19-8-10-27(25(28)29)11-9-21(19)23(24(22)26)18-4-5-18/h2-3,6-7,16,18H,4-5,8-15H2,1H3,(H,28,29)
InChIKeySQRVNRLEDLTGIR-UHFFFAOYSA-N
XLogP3.56
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid?
The IUPAC name of 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid (CID 89370808) is 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid is Cc1ccc(S(=O)(=O)OCCN2CCOc3cc4c(c(C5CC5)c32)CCN(C(=O)O)CC4)cc1.
What is the InChIKey of 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid?
The InChIKey is SQRVNRLEDLTGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-17-2-6-20(7-3-17)34(30,31)33-15-13-26-12-14-32-22-16-19-8-10-27(25(28)29)11-9-21(19)23(24(22)26)18-4-5-18/h2-3,6-7,16,18H,4-5,8-15H2,1H3,(H,28,29).
What are the key properties of 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid?
5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid has a molecular weight of 486.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid is sourced from PubChem (CID 89370808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).