(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one

C17H27N3O2 — CID 89304831

IUPAC(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
SMILESCNC[C@@H]1Oc2ccc(N)cc2CC(=O)N(C(C)C)C[C@H]1C
InChIInChI=1S/C17H27N3O2/c1-11(2)20-10-12(3)16(9-19-4)22-15-6-5-14(18)7-13(15)8-17(20)21/h5-7,11-12,16,19H,8-10,18H2,1-4H3/t12-,16+/m1/s1
InChIKeyYGFOCTIPPKOYGE-WBMJQRKESA-N
MW305.42 g/mol
LogP1.66
Rot. Bonds3

About (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one

(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (PubChem CID 89304831) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.

Molecular Properties

Compound Name(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
PubChem CID89304831
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
SMILESCNC[C@@H]1Oc2ccc(N)cc2CC(=O)N(C(C)C)C[C@H]1C
InChIInChI=1S/C17H27N3O2/c1-11(2)20-10-12(3)16(9-19-4)22-15-6-5-14(18)7-13(15)8-17(20)21/h5-7,11-12,16,19H,8-10,18H2,1-4H3/t12-,16+/m1/s1
InChIKeyYGFOCTIPPKOYGE-WBMJQRKESA-N
XLogP1.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 54613989
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44502018
4-fluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44504068
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44502398
1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 123780291
tert-butyl N-[[(2S,3R)-9-amino-3,5-dimethyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylcarbamate
CID 71758934
(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71759935
1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea
CID 44500602
1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea
CID 44500876
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 54613798
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 54614047
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502871

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The IUPAC name of (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (CID 89304831) is (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one.
What is the SMILES notation for (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The canonical SMILES for (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is CNC[C@@H]1Oc2ccc(N)cc2CC(=O)N(C(C)C)C[C@H]1C.
What is the InChIKey of (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
The InChIKey is YGFOCTIPPKOYGE-WBMJQRKESA-N. The full InChI is InChI=1S/C17H27N3O2/c1-11(2)20-10-12(3)16(9-19-4)22-15-6-5-14(18)7-13(15)8-17(20)21/h5-7,11-12,16,19H,8-10,18H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one?
(2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one has a molecular weight of 305.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-9-amino-3-methyl-2-(methylaminomethyl)-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one is sourced from PubChem (CID 89304831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).