[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine

C25H29FN4O4 — CID 171565931

IUPAC[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
SMILESC#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.CN
InChIInChI=1S/C24H24FN3O4.CH5N/c1-5-11-28(4)14-19-17-10-9-16(31-24(30)27(2)3)13-21(17)32-23(29)18(19)12-15-7-6-8-20(26)22(15)25;1-2/h1,6-10,13H,11-12,14,26H2,2-4H3;2H2,1H3
InChIKeyLXVLIEJUXIAMHM-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.81
Rot. Bonds6

About [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine

[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine (PubChem CID 171565931) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine.

Molecular Properties

Compound Name[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
PubChem CID171565931
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
SMILESC#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.CN
InChIInChI=1S/C24H24FN3O4.CH5N/c1-5-11-28(4)14-19-17-10-9-16(31-24(30)27(2)3)13-21(17)32-23(29)18(19)12-15-7-6-8-20(26)22(15)25;1-2/h1,6-10,13H,11-12,14,26H2,2-4H3;2H2,1H3
InChIKeyLXVLIEJUXIAMHM-UHFFFAOYSA-N
XLogP2.81
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
CID 171565865
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
CID 168982830
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 170204846
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
CID 169116515
[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 169116516

Frequently Asked Questions

What is the IUPAC name of [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine?
The IUPAC name of [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine (CID 171565931) is [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine.
What is the SMILES notation for [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine?
The canonical SMILES for [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine is C#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.CN.
What is the InChIKey of [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine?
The InChIKey is LXVLIEJUXIAMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4.CH5N/c1-5-11-28(4)14-19-17-10-9-16(31-24(30)27(2)3)13-21(17)32-23(29)18(19)12-15-7-6-8-20(26)22(15)25;1-2/h1,6-10,13H,11-12,14,26H2,2-4H3;2H2,1H3.
What are the key properties of [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine?
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine has a molecular weight of 468.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine is sourced from PubChem (CID 171565931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).