(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

C15H23N3O2 — CID 71759116

IUPAC(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESC[C@H]1CN(C)C(=O)c2cccc(N)c2O[C@H]1CN(C)C
InChIInChI=1S/C15H23N3O2/c1-10-8-18(4)15(19)11-6-5-7-12(16)14(11)20-13(10)9-17(2)3/h5-7,10,13H,8-9,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyAGHDHFOLRHDEHM-GWCFXTLKSA-N
MW277.37 g/mol
LogP1.30
Rot. Bonds2

About (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (PubChem CID 71759116) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

Molecular Properties

Compound Name(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
PubChem CID71759116
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESC[C@H]1CN(C)C(=O)c2cccc(N)c2O[C@H]1CN(C)C
InChIInChI=1S/C15H23N3O2/c1-10-8-18(4)15(19)11-6-5-7-12(16)14(11)20-13(10)9-17(2)3/h5-7,10,13H,8-9,16H2,1-4H3/t10-,13-/m0/s1
InChIKeyAGHDHFOLRHDEHM-GWCFXTLKSA-N
XLogP1.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3S)-10-amino-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759370
N-[(2S,3S)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 71758943
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 90063080
1-[[(2S,3R)-10-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759079
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759717
9-amino-3,4-dimethyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853096
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
N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 71759442
tert-butyl N-[[(2S,3R)-10-amino-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874868

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The IUPAC name of (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CID 71759116) is (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.
What is the SMILES notation for (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The canonical SMILES for (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is C[C@H]1CN(C)C(=O)c2cccc(N)c2O[C@H]1CN(C)C.
What is the InChIKey of (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The InChIKey is AGHDHFOLRHDEHM-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-8-18(4)15(19)11-6-5-7-12(16)14(11)20-13(10)9-17(2)3/h5-7,10,13H,8-9,16H2,1-4H3/t10-,13-/m0/s1.
What are the key properties of (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one has a molecular weight of 277.37 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is sourced from PubChem (CID 71759116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).