(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C21H25NO2 — CID 11848241

IUPAC(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cccc([C@@H]2OCCN(C)Cc3cc(C4CC4)ccc32)c1
InChIInChI=1S/C21H25NO2/c1-22-10-11-24-21(17-4-3-5-19(13-17)23-2)20-9-8-16(15-6-7-15)12-18(20)14-22/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3/t21-/m0/s1
InChIKeyCQTAAEXONLWULG-NRFANRHFSA-N
MW323.44 g/mol
LogP4.12
Rot. Bonds3

About (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 11848241) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID11848241
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cccc([C@@H]2OCCN(C)Cc3cc(C4CC4)ccc32)c1
InChIInChI=1S/C21H25NO2/c1-22-10-11-24-21(17-4-3-5-19(13-17)23-2)20-9-8-16(15-6-7-15)12-18(20)14-22/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3/t21-/m0/s1
InChIKeyCQTAAEXONLWULG-NRFANRHFSA-N
XLogP4.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-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

Related Compounds

(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
9-bromo-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;9-cyclopropyl-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;methylcyclopropane
CID 162151551
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
CID 132523813
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 174552918
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
CID 102165764
4-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 139022313

Frequently Asked Questions

What is the IUPAC name of (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 11848241) is (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1cccc([C@@H]2OCCN(C)Cc3cc(C4CC4)ccc32)c1.
What is the InChIKey of (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is CQTAAEXONLWULG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO2/c1-22-10-11-24-21(17-4-3-5-19(13-17)23-2)20-9-8-16(15-6-7-15)12-18(20)14-22/h3-5,8-9,12-13,15,21H,6-7,10-11,14H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 323.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 11848241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).