4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C24H28N2O4S — CID 71268972

IUPAC4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCC(C)(C)OCC1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)30-17-21-16-29-15-20-9-5-4-8-19(20)14-26(21)31(27,28)22-12-6-10-18-11-7-13-25-23(18)22/h4-13,21H,14-17H2,1-3H3
InChIKeyAANMKWKCWBMMLC-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.14
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 71268972) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID71268972
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCC(C)(C)OCC1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)30-17-21-16-29-15-20-9-5-4-8-19(20)14-26(21)31(27,28)22-12-6-10-18-11-7-13-25-23(18)22/h4-13,21H,14-17H2,1-3H3
InChIKeyAANMKWKCWBMMLC-UHFFFAOYSA-N
XLogP4.14
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 71268972) is 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is CC(C)(C)OCC1COCc2ccccc2CN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is AANMKWKCWBMMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-24(2,3)30-17-21-16-29-15-20-9-5-4-8-19(20)14-26(21)31(27,28)22-12-6-10-18-11-7-13-25-23(18)22/h4-13,21H,14-17H2,1-3H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 440.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxymethyl]-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 71268972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).