10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

C16H25NO2S — CID 99961723

IUPAC10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(CC[C@@H](C)SC)C2
InChIInChI=1S/C16H25NO2S/c1-13(20-3)8-10-17-9-5-11-19-16-14(12-17)6-4-7-15(16)18-2/h4,6-7,13H,5,8-12H2,1-3H3/t13-/m1/s1
InChIKeyMSVXQTKDJQFAON-CYBMUJFWSA-N
MW295.45 g/mol
LogP3.42
Rot. Bonds5

About 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine

10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (PubChem CID 99961723) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.

Molecular Properties

Compound Name10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
PubChem CID99961723
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
SMILESCOc1cccc2c1OCCCN(CC[C@@H](C)SC)C2
InChIInChI=1S/C16H25NO2S/c1-13(20-3)8-10-17-9-5-11-19-16-14(12-17)6-4-7-15(16)18-2/h4,6-7,13H,5,8-12H2,1-3H3/t13-/m1/s1
InChIKeyMSVXQTKDJQFAON-CYBMUJFWSA-N
XLogP3.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-methoxy-5-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 124731591
10-methoxy-5-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 26405650
10-methoxy-5-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 50976738
5-[(1-benzylimidazol-2-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 171907837
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
10-methoxy-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
CID 126426430
2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 135102443
4-(1-benzylpyrrolidin-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 154133662
(2R)-N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 95131777
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 50969860

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The IUPAC name of 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine (CID 99961723) is 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine.
What is the SMILES notation for 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The canonical SMILES for 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is COc1cccc2c1OCCCN(CC[C@@H](C)SC)C2.
What is the InChIKey of 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
The InChIKey is MSVXQTKDJQFAON-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-13(20-3)8-10-17-9-5-11-19-16-14(12-17)6-4-7-15(16)18-2/h4,6-7,13H,5,8-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine?
10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine has a molecular weight of 295.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5-[(3R)-3-methylsulfanylbutyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine is sourced from PubChem (CID 99961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).