(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one

C24H31N3O6 — CID 71663965

IUPAC(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESCNC[C@@H]1Oc2c(cccc2[N+](=O)[O-])C(=O)N([C@@H](C)COCc2ccc(OC)cc2)C[C@H]1C
InChIInChI=1S/C24H31N3O6/c1-16-13-26(17(2)14-32-15-18-8-10-19(31-4)11-9-18)24(28)20-6-5-7-21(27(29)30)23(20)33-22(16)12-25-3/h5-11,16-17,22,25H,12-15H2,1-4H3/t16-,17+,22+/m1/s1
InChIKeyXSQTYXWHDRECDW-JLHGSKIFSA-N
MW457.53 g/mol
LogP3.27
Rot. Bonds9

About (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one

(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one (PubChem CID 71663965) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

Molecular Properties

Compound Name(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one
PubChem CID71663965
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one
SMILESCNC[C@@H]1Oc2c(cccc2[N+](=O)[O-])C(=O)N([C@@H](C)COCc2ccc(OC)cc2)C[C@H]1C
InChIInChI=1S/C24H31N3O6/c1-16-13-26(17(2)14-32-15-18-8-10-19(31-4)11-9-18)24(28)20-6-5-7-21(27(29)30)23(20)33-22(16)12-25-3/h5-11,16-17,22,25H,12-15H2,1-4H3/t16-,17+,22+/m1/s1
InChIKeyXSQTYXWHDRECDW-JLHGSKIFSA-N
XLogP3.27
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874800
4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 44500115
N-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44506868
N-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 123360173
1-(2,3-dichlorophenyl)-3-[5-(1-hydroxypropan-2-yl)-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea
CID 57335264
tert-butyl N-[[(8R,9R)-15-amino-11-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-9-methyl-12-oxo-2,7-dioxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl]methyl]-N-methylcarbamate
CID 54752718
tert-butyl N-[[(12R,13R)-19-amino-15-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-13-methyl-16-oxo-2,11-dioxa-15-azabicyclo[15.4.0]henicosa-1(17),18,20-trien-12-yl]methyl]-N-methylcarbamate
CID 54752721
N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507120
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835460
1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 71760512
3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide
CID 123513192

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The IUPAC name of (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CID 71663965) is (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one.
What is the SMILES notation for (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The canonical SMILES for (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one is CNC[C@@H]1Oc2c(cccc2[N+](=O)[O-])C(=O)N([C@@H](C)COCc2ccc(OC)cc2)C[C@H]1C.
What is the InChIKey of (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
The InChIKey is XSQTYXWHDRECDW-JLHGSKIFSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-16-13-26(17(2)14-32-15-18-8-10-19(31-4)11-9-18)24(28)20-6-5-7-21(27(29)30)23(20)33-22(16)12-25-3/h5-11,16-17,22,25H,12-15H2,1-4H3/t16-,17+,22+/m1/s1.
What are the key properties of (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one?
(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one has a molecular weight of 457.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-2-(methylaminomethyl)-10-nitro-3,4-dihydro-2H-1,5-benzoxazocin-6-one is sourced from PubChem (CID 71663965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).