methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate

C17H17BrF2N2O3 — CID 123724372

IUPACmethyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate
SMILESCOC(=O)C1=C(OC)/C(N)=N\C(c2ccc(Br)c(F)c2F)=C(C)CC1
InChIInChI=1S/C17H17BrF2N2O3/c1-8-4-5-10(17(23)25-3)15(24-2)16(21)22-14(8)9-6-7-11(18)13(20)12(9)19/h6-7H,4-5H2,1-3H3,(H2,21,22)
InChIKeyCVVIQBIABKWNKR-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.68
Rot. Bonds3

About methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate

methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate (PubChem CID 123724372) has the molecular formula C17H17BrF2N2O3 and a molecular weight of 415.23 g/mol. Its IUPAC name is methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate
PubChem CID123724372
Molecular FormulaC17H17BrF2N2O3
Molecular Weight415.23 g/mol
Exact Mass414.04
IUPAC Namemethyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate
SMILESCOC(=O)C1=C(OC)/C(N)=N\C(c2ccc(Br)c(F)c2F)=C(C)CC1
InChIInChI=1S/C17H17BrF2N2O3/c1-8-4-5-10(17(23)25-3)15(24-2)16(21)22-14(8)9-6-7-11(18)13(20)12(9)19/h6-7H,4-5H2,1-3H3,(H2,21,22)
InChIKeyCVVIQBIABKWNKR-UHFFFAOYSA-N
XLogP3.68
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate with MolForge

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Related Compounds

methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
CID 86710363
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CID 118513566
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103545657
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate?
The IUPAC name of methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate (CID 123724372) is methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate.
What is the SMILES notation for methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate?
The canonical SMILES for methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate is COC(=O)C1=C(OC)/C(N)=N\C(c2ccc(Br)c(F)c2F)=C(C)CC1.
What is the InChIKey of methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate?
The InChIKey is CVVIQBIABKWNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O3/c1-8-4-5-10(17(23)25-3)15(24-2)16(21)22-14(8)9-6-7-11(18)13(20)12(9)19/h6-7H,4-5H2,1-3H3,(H2,21,22).
What are the key properties of methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate?
methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-2-(4-bromo-2,3-difluorophenyl)-7-methoxy-3-methyl-4,5-dihydroazocine-6-carboxylate is sourced from PubChem (CID 123724372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).