[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C27H31FN4O7S — CID 169116516

IUPAC[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)Nc1cccc(Cc2c(CC(=O)NC3CCOCC3)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F
InChIInChI=1S/C27H31FN4O7S/c1-29-40(36)31-22-6-4-5-16(25(22)28)13-21-20(15-24(33)30-17-9-11-37-12-10-17)19-8-7-18(38-27(35)32(2)3)14-23(19)39-26(21)34/h4-8,14,17,29,31H,9-13,15H2,1-3H3,(H,30,33)
InChIKeyKFHLSWSJIJYAPX-UHFFFAOYSA-N
MW574.63 g/mol
LogP2.63
Rot. Bonds9

About [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 169116516) has the molecular formula C27H31FN4O7S and a molecular weight of 574.63 g/mol. Its IUPAC name is [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID169116516
Molecular FormulaC27H31FN4O7S
Molecular Weight574.63 g/mol
Exact Mass574.19
IUPAC Name[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)Nc1cccc(Cc2c(CC(=O)NC3CCOCC3)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F
InChIInChI=1S/C27H31FN4O7S/c1-29-40(36)31-22-6-4-5-16(25(22)28)13-21-20(15-24(33)30-17-9-11-37-12-10-17)19-8-7-18(38-27(35)32(2)3)14-23(19)39-26(21)34/h4-8,14,17,29,31H,9-13,15H2,1-3H3,(H,30,33)
InChIKeyKFHLSWSJIJYAPX-UHFFFAOYSA-N
XLogP2.63
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
CID 168982830
[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]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
CID 168982971
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 170204846
[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
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
CID 168982937
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885

Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 169116516) is [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)Nc1cccc(Cc2c(CC(=O)NC3CCOCC3)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F.
What is the InChIKey of [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is KFHLSWSJIJYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O7S/c1-29-40(36)31-22-6-4-5-16(25(22)28)13-21-20(15-24(33)30-17-9-11-37-12-10-17)19-8-7-18(38-27(35)32(2)3)14-23(19)39-26(21)34/h4-8,14,17,29,31H,9-13,15H2,1-3H3,(H,30,33).
What are the key properties of [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 574.63 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 169116516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).