(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one

C16H25N3O2 — CID 71759935

IUPAC(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESCNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C
InChIInChI=1S/C16H25N3O2/c1-11-10-19(5)16(20)13-8-12(18(3)4)6-7-14(13)21-15(11)9-17-2/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyCKFQXWNXWHCERA-IAQYHMDHSA-N
MW291.40 g/mol
LogP1.44
Rot. Bonds3

About (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one

(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one (PubChem CID 71759935) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
PubChem CID71759935
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESCNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C
InChIInChI=1S/C16H25N3O2/c1-11-10-19(5)16(20)13-8-12(18(3)4)6-7-14(13)21-15(11)9-17-2/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyCKFQXWNXWHCERA-IAQYHMDHSA-N
XLogP1.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one with MolForge

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Related Compounds

N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 71759442
N-[(2R,3S)-3,5-dimethyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759004
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760822
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759484
1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759343
1-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54613887
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299
1-[[(2S,3S)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759750

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The IUPAC name of (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CID 71759935) is (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one.
What is the SMILES notation for (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The canonical SMILES for (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one is CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C.
What is the InChIKey of (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The InChIKey is CKFQXWNXWHCERA-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-10-19(5)16(20)13-8-12(18(3)4)6-7-14(13)21-15(11)9-17-2/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one has a molecular weight of 291.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one is sourced from PubChem (CID 71759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).