(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C29H35N3O4 — CID 46903448

IUPAC(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCOc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1
InChIInChI=1S/C29H35N3O4/c1-20-16-32(21(2)19-33)29(34)26-14-24(23-10-12-25(35-4)13-11-23)15-30-28(26)36-27(20)18-31(3)17-22-8-6-5-7-9-22/h5-15,20-21,27,33H,16-19H2,1-4H3/t20-,21-,27+/m1/s1
InChIKeyHOICHXXLPOYXSK-GNMOFYLKSA-N
MW489.62 g/mol
LogP4.11
Rot. Bonds8

About (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 46903448) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID46903448
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCOc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1
InChIInChI=1S/C29H35N3O4/c1-20-16-32(21(2)19-33)29(34)26-14-24(23-10-12-25(35-4)13-11-23)15-30-28(26)36-27(20)18-31(3)17-22-8-6-5-7-9-22/h5-15,20-21,27,33H,16-19H2,1-4H3/t20-,21-,27+/m1/s1
InChIKeyHOICHXXLPOYXSK-GNMOFYLKSA-N
XLogP4.11
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 46903448) is (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccccc2)O3)cc1.
What is the InChIKey of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is HOICHXXLPOYXSK-GNMOFYLKSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20-16-32(21(2)19-33)29(34)26-14-24(23-10-12-25(35-4)13-11-23)15-30-28(26)36-27(20)18-31(3)17-22-8-6-5-7-9-22/h5-15,20-21,27,33H,16-19H2,1-4H3/t20-,21-,27+/m1/s1.
What are the key properties of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 489.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 46903448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).