methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate

C22H22N2O5S — CID 71277448

IUPACmethyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H22N2O5S/c1-28-21(25)12-19-15-29-14-18-7-3-2-6-17(18)13-24(19)30(26,27)20-10-4-8-16-9-5-11-23-22(16)20/h2-11,19H,12-15H2,1H3/t19-/m1/s1
InChIKeyCQLVBWIVQAWTIS-LJQANCHMSA-N
MW426.49 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate

methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate (PubChem CID 71277448) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate
PubChem CID71277448
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H22N2O5S/c1-28-21(25)12-19-15-29-14-18-7-3-2-6-17(18)13-24(19)30(26,27)20-10-4-8-16-9-5-11-23-22(16)20/h2-11,19H,12-15H2,1H3/t19-/m1/s1
InChIKeyCQLVBWIVQAWTIS-LJQANCHMSA-N
XLogP2.89
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate (CID 71277448) is methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate is COC(=O)C[C@@H]1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate?
The InChIKey is CQLVBWIVQAWTIS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-28-21(25)12-19-15-29-14-18-7-3-2-6-17(18)13-24(19)30(26,27)20-10-4-8-16-9-5-11-23-22(16)20/h2-11,19H,12-15H2,1H3/t19-/m1/s1.
What are the key properties of methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate?
methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate has a molecular weight of 426.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-4-yl]acetate is sourced from PubChem (CID 71277448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).