4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid

C25H26FN3O6 — CID 118904927

IUPAC4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(C(=O)O)CC4)ccc(F)c32)cc1
InChIInChI=1S/C25H26FN3O6/c1-34-18-4-2-17(3-5-18)14-29-22(31)9-6-19-21(8-7-20(26)23(19)29)35-15-25(27-16-30)10-12-28(13-11-25)24(32)33/h2-5,7-8H,6,9-15H2,1H3,(H,32,33)
InChIKeyBHJBPSSLVZNJJG-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.54
Rot. Bonds7

About 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid

4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid (PubChem CID 118904927) has the molecular formula C25H26FN3O6 and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
PubChem CID118904927
Molecular FormulaC25H26FN3O6
Molecular Weight483.50 g/mol
Exact Mass483.18
IUPAC Name4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(C(=O)O)CC4)ccc(F)c32)cc1
InChIInChI=1S/C25H26FN3O6/c1-34-18-4-2-17(3-5-18)14-29-22(31)9-6-19-21(8-7-20(26)23(19)29)35-15-25(27-16-30)10-12-28(13-11-25)24(32)33/h2-5,7-8H,6,9-15H2,1H3,(H,32,33)
InChIKeyBHJBPSSLVZNJJG-UHFFFAOYSA-N
XLogP3.54
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
CID 118904817
5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904358
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118904431
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3-hydroxypiperidine-1-carboxylic acid
CID 118904483
8-fluoro-1-[(4-methoxyphenyl)methyl]-5-(methylsulfanylmethoxy)-3,4-dihydroquinolin-2-one
CID 118904602
1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
CID 118904181
[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
CID 142798174
ethyl 1-(2,5-difluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
CID 118904475
8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905067
8-fluoro-5-[[(3S,4S)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905128
(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile
CID 118904983
5-[[4-amino-1-(4-chloro-2,6-difluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904161

Frequently Asked Questions

What is the IUPAC name of 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid?
The IUPAC name of 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid (CID 118904927) is 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid is COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(C(=O)O)CC4)ccc(F)c32)cc1.
What is the InChIKey of 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid?
The InChIKey is BHJBPSSLVZNJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6/c1-34-18-4-2-17(3-5-18)14-29-22(31)9-6-19-21(8-7-20(26)23(19)29)35-15-25(27-16-30)10-12-28(13-11-25)24(32)33/h2-5,7-8H,6,9-15H2,1H3,(H,32,33).
What are the key properties of 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid?
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid is sourced from PubChem (CID 118904927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).