5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine

C21H20N6O3S — CID 71269391

IUPAC5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1Cc1nn[nH]n1
InChIInChI=1S/C21H20N6O3S/c28-31(29,19-9-3-7-15-8-4-10-22-21(15)19)27-12-16-5-1-2-6-17(16)13-30-14-18(27)11-20-23-25-26-24-20/h1-10,18H,11-14H2,(H,23,24,25,26)
InChIKeyNRDZWPUTYHGQBE-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.08
Rot. Bonds4

About 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine

5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 71269391) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID71269391
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1Cc1nn[nH]n1
InChIInChI=1S/C21H20N6O3S/c28-31(29,19-9-3-7-15-8-4-10-22-21(15)19)27-12-16-5-1-2-6-17(16)13-30-14-18(27)11-20-23-25-26-24-20/h1-10,18H,11-14H2,(H,23,24,25,26)
InChIKeyNRDZWPUTYHGQBE-UHFFFAOYSA-N
XLogP2.08
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 71269391) is 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine is O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1Cc1nn[nH]n1.
What is the InChIKey of 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is NRDZWPUTYHGQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-31(29,19-9-3-7-15-8-4-10-22-21(15)19)27-12-16-5-1-2-6-17(16)13-30-14-18(27)11-20-23-25-26-24-20/h1-10,18H,11-14H2,(H,23,24,25,26).
What are the key properties of 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine?
5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 436.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-quinolin-8-ylsulfonyl-4-(2H-tetrazol-5-ylmethyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 71269391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).