methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate

C22H24N2O4 — CID 143724570

IUPACmethyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)C(=O)[C@H](N)C=C1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-10-8-16(9-11-17)18-12-20(23)21(25)24(14-19(18)22(26)28-2)13-15-6-4-3-5-7-15/h3-12,19-20H,13-14,23H2,1-2H3/t19?,20-/m1/s1
InChIKeyGUQSQAKIUXCPOZ-GFOWMXPYSA-N
MW380.44 g/mol
LogP2.24
Rot. Bonds5

About methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate

methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate (PubChem CID 143724570) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
PubChem CID143724570
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)C(=O)[C@H](N)C=C1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-10-8-16(9-11-17)18-12-20(23)21(25)24(14-19(18)22(26)28-2)13-15-6-4-3-5-7-15/h3-12,19-20H,13-14,23H2,1-2H3/t19?,20-/m1/s1
InChIKeyGUQSQAKIUXCPOZ-GFOWMXPYSA-N
XLogP2.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate with MolForge

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Related Compounds

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CID 13222627
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methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(3R,4S)-4-benzoyl-1-benzyl-3-[methoxy-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 102080275
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 40898594
(3aS,6R,7S,7aR)-2-[(4-methoxyphenyl)methyl]-6,7-diphenyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 46178711

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate?
The IUPAC name of methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate (CID 143724570) is methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate.
What is the SMILES notation for methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate?
The canonical SMILES for methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)C(=O)[C@H](N)C=C1c1ccc(OC)cc1.
What is the InChIKey of methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate?
The InChIKey is GUQSQAKIUXCPOZ-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-17-10-8-16(9-11-17)18-12-20(23)21(25)24(14-19(18)22(26)28-2)13-15-6-4-3-5-7-15/h3-12,19-20H,13-14,23H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate?
methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-amino-1-benzyl-4-(4-methoxyphenyl)-7-oxo-3,6-dihydro-2H-azepine-3-carboxylate is sourced from PubChem (CID 143724570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).