[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H18F2N2O4 — CID 59139159

IUPAC[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C20H18F2N2O4/c1-10-12-8-14(21)17(28-20(26)24(2)3)9-16(12)27-19(25)13(10)7-11-5-4-6-15(23)18(11)22/h4-6,8-9H,7,23H2,1-3H3
InChIKeyYKHGRJCKVWYKSV-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.61
Rot. Bonds3

About [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139159) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139159
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C20H18F2N2O4/c1-10-12-8-14(21)17(28-20(26)24(2)3)9-16(12)27-19(25)13(10)7-11-5-4-6-15(23)18(11)22/h4-6,8-9H,7,23H2,1-3H3
InChIKeyYKHGRJCKVWYKSV-UHFFFAOYSA-N
XLogP3.61
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491582
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753501
[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 168982964
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484

Frequently Asked Questions

What is the IUPAC name of [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139159) is [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12.
What is the InChIKey of [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is YKHGRJCKVWYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-10-12-8-14(21)17(28-20(26)24(2)3)9-16(12)27-19(25)13(10)7-11-5-4-6-15(23)18(11)22/h4-6,8-9H,7,23H2,1-3H3.
What are the key properties of [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 388.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).