2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C30H28F2N2O6 — CID 156876752

IUPAC2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCO[C@H](c4ccc(OC(F)F)cc4)C3)cc(=O)c2c1
InChIInChI=1S/C30H28F2N2O6/c1-17-13-22(18(2)33-24-6-4-3-5-21(24)29(36)37)28-23(14-17)25(35)15-27(40-28)34-11-12-38-26(16-34)19-7-9-20(10-8-19)39-30(31)32/h3-10,13-15,18,26,30,33H,11-12,16H2,1-2H3,(H,36,37)/t18-,26+/m1/s1
InChIKeyAFUZYELDAXFWAC-DWXRJYCRSA-N
MW550.56 g/mol
LogP6.15
Rot. Bonds8

About 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 156876752) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID156876752
Molecular FormulaC30H28F2N2O6
Molecular Weight550.56 g/mol
Exact Mass550.19
IUPAC Name2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCO[C@H](c4ccc(OC(F)F)cc4)C3)cc(=O)c2c1
InChIInChI=1S/C30H28F2N2O6/c1-17-13-22(18(2)33-24-6-4-3-5-21(24)29(36)37)28-23(14-17)25(35)15-27(40-28)34-11-12-38-26(16-34)19-7-9-20(10-8-19)39-30(31)32/h3-10,13-15,18,26,30,33H,11-12,16H2,1-2H3,(H,36,37)/t18-,26+/m1/s1
InChIKeyAFUZYELDAXFWAC-DWXRJYCRSA-N
XLogP6.15
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876629
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876610
2-[1-[6-methyl-4-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)chromen-8-yl]ethylamino]benzoic acid
CID 156876646
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 156876752) is 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCO[C@H](c4ccc(OC(F)F)cc4)C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is AFUZYELDAXFWAC-DWXRJYCRSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-17-13-22(18(2)33-24-6-4-3-5-21(24)29(36)37)28-23(14-17)25(35)15-27(40-28)34-11-12-38-26(16-34)19-7-9-20(10-8-19)39-30(31)32/h3-10,13-15,18,26,30,33H,11-12,16H2,1-2H3,(H,36,37)/t18-,26+/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 550.56 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-[(2R)-2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 156876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).