(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine

C25H23N3O3S — CID 71269022

IUPAC(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2cccnc2COC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H23N3O3S/c29-32(30,24-12-4-9-20-10-5-14-27-25(20)24)28-16-21-11-6-13-26-23(21)18-31-17-22(28)15-19-7-2-1-3-8-19/h1-14,22H,15-18H2/t22-/m1/s1
InChIKeyIZNKYZAPTQOCKC-JOCHJYFZSA-N
MW445.54 g/mol
LogP3.96
Rot. Bonds4

About (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine

(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine (PubChem CID 71269022) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine.

Molecular Properties

Compound Name(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
PubChem CID71269022
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine
SMILESO=S(=O)(c1cccc2cccnc12)N1Cc2cccnc2COC[C@H]1Cc1ccccc1
InChIInChI=1S/C25H23N3O3S/c29-32(30,24-12-4-9-20-10-5-14-27-25(20)24)28-16-21-11-6-13-26-23(21)18-31-17-22(28)15-19-7-2-1-3-8-19/h1-14,22H,15-18H2/t22-/m1/s1
InChIKeyIZNKYZAPTQOCKC-JOCHJYFZSA-N
XLogP3.96
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The IUPAC name of (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine (CID 71269022) is (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine.
What is the SMILES notation for (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The canonical SMILES for (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine is O=S(=O)(c1cccc2cccnc12)N1Cc2cccnc2COC[C@H]1Cc1ccccc1.
What is the InChIKey of (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
The InChIKey is IZNKYZAPTQOCKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-32(30,24-12-4-9-20-10-5-14-27-25(20)24)28-16-21-11-6-13-26-23(21)18-31-17-22(28)15-19-7-2-1-3-8-19/h1-14,22H,15-18H2/t22-/m1/s1.
What are the key properties of (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine?
(7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine has a molecular weight of 445.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-benzyl-6-quinolin-8-ylsulfonyl-5,7,8,10-tetrahydropyrido[3,2-f][1,4]oxazocine is sourced from PubChem (CID 71269022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).