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

C21H25NO2 — CID 11848228

IUPAC(1R)-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-/m1/s1
InChIKeyCQTAAEXONLWULG-OAQYLSRUSA-N
MW323.44 g/mol
LogP4.12
Rot. Bonds3

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

(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 11848228) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID11848228
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R)-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-/m1/s1
InChIKeyCQTAAEXONLWULG-OAQYLSRUSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 11848228) is (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for (1R)-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 (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is CQTAAEXONLWULG-OAQYLSRUSA-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-/m1/s1.
What are the key properties of (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
(1R)-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 (1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 11848228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).