2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid

C28H26FN3O4 — CID 166146992

IUPAC2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
SMILESC/N=C/c1cc(-c2oc3c([C@@H](C)Nc4cccc(F)c4C(=O)O)cc(C)cc3c(=O)c2C)ccc1N
InChIInChI=1S/C28H26FN3O4/c1-14-10-19(16(3)32-23-7-5-6-21(29)24(23)28(34)35)27-20(11-14)25(33)15(2)26(36-27)17-8-9-22(30)18(12-17)13-31-4/h5-13,16,32H,30H2,1-4H3,(H,34,35)/b31-13+/t16-/m1/s1
InChIKeySTXIOKHRZMMLDM-NAXYESRQSA-N
MW487.53 g/mol
LogP5.72
Rot. Bonds6

About 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid

2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid (PubChem CID 166146992) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
PubChem CID166146992
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
SMILESC/N=C/c1cc(-c2oc3c([C@@H](C)Nc4cccc(F)c4C(=O)O)cc(C)cc3c(=O)c2C)ccc1N
InChIInChI=1S/C28H26FN3O4/c1-14-10-19(16(3)32-23-7-5-6-21(29)24(23)28(34)35)27-20(11-14)25(33)15(2)26(36-27)17-8-9-22(30)18(12-17)13-31-4/h5-13,16,32H,30H2,1-4H3,(H,34,35)/b31-13+/t16-/m1/s1
InChIKeySTXIOKHRZMMLDM-NAXYESRQSA-N
XLogP5.72
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268917
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
CID 166147066
2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 174166977
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
CID 169270094
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid (CID 166146992) is 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid is C/N=C/c1cc(-c2oc3c([C@@H](C)Nc4cccc(F)c4C(=O)O)cc(C)cc3c(=O)c2C)ccc1N.
What is the InChIKey of 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid?
The InChIKey is STXIOKHRZMMLDM-NAXYESRQSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-14-10-19(16(3)32-23-7-5-6-21(29)24(23)28(34)35)27-20(11-14)25(33)15(2)26(36-27)17-8-9-22(30)18(12-17)13-31-4/h5-13,16,32H,30H2,1-4H3,(H,34,35)/b31-13+/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid?
2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid has a molecular weight of 487.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 166146992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).