methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate

C19H18FN3O5 — CID 133422420

IUPACmethyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O5/c1-28-18(24)10-21-19(25)13-3-5-16(17(9-13)23(26)27)22-7-6-12-8-15(20)4-2-14(12)11-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyNLIGFUSPWKZDIK-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate

methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate (PubChem CID 133422420) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
PubChem CID133422420
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Namemethyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O5/c1-28-18(24)10-21-19(25)13-3-5-16(17(9-13)23(26)27)22-7-6-12-8-15(20)4-2-14(12)11-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyNLIGFUSPWKZDIK-UHFFFAOYSA-N
XLogP2.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133309008
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate (CID 133422420) is methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(N2CCc3cc(F)ccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
The InChIKey is NLIGFUSPWKZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c1-28-18(24)10-21-19(25)13-3-5-16(17(9-13)23(26)27)22-7-6-12-8-15(20)4-2-14(12)11-22/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,25).
What are the key properties of methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate?
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate has a molecular weight of 387.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate is sourced from PubChem (CID 133422420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).