methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

C139H112N22O17S2 — CID 158291990

IUPACmethyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCOC(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.NS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1ccncc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1ccncc1
InChIInChI=1S/C31H24N4O3.C31H24N4O2.C27H22N4O4.2C25H21N5O4S/c36-31-21-37-29-10-9-23(17-28(29)35(31)20-22-11-14-32-15-12-22)24-13-16-33-30(18-24)34-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26;36-31-21-37-29-10-9-25(18-28(29)35(31)20-22-11-14-32-15-12-22)26-13-16-33-30(19-26)34-27-8-4-7-24(17-27)23-5-2-1-3-6-23;1-34-27(33)21-3-2-4-22(13-21)30-25-15-20(9-12-29-25)19-5-6-24-23(14-19)31(26(32)17-35-24)16-18-7-10-28-11-8-18;26-35(32,33)21-4-2-20(3-5-21)29-24-14-19(9-12-28-24)18-1-6-23-22(13-18)30(25(31)16-34-23)15-17-7-10-27-11-8-17;26-35(32,33)21-3-1-2-20(14-21)29-24-13-19(8-11-28-24)18-4-5-23-22(12-18)30(25(31)16-34-23)15-17-6-9-27-10-7-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,1H3,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33)
InChIKeyGLLSJEPGYAMGGK-UHFFFAOYSA-N
MW2426.70 g/mol
LogP24.60
Rot. Bonds31

About methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one

methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 158291990) has the molecular formula C139H112N22O17S2 and a molecular weight of 2426.70 g/mol. Its IUPAC name is methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Namemethyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID158291990
Molecular FormulaC139H112N22O17S2
Molecular Weight2426.70 g/mol
Exact Mass2424.80
IUPAC Namemethyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESCOC(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.NS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1ccncc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1ccncc1
InChIInChI=1S/C31H24N4O3.C31H24N4O2.C27H22N4O4.2C25H21N5O4S/c36-31-21-37-29-10-9-23(17-28(29)35(31)20-22-11-14-32-15-12-22)24-13-16-33-30(18-24)34-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26;36-31-21-37-29-10-9-25(18-28(29)35(31)20-22-11-14-32-15-12-22)26-13-16-33-30(19-26)34-27-8-4-7-24(17-27)23-5-2-1-3-6-23;1-34-27(33)21-3-2-4-22(13-21)30-25-15-20(9-12-29-25)19-5-6-24-23(14-19)31(26(32)17-35-24)16-18-7-10-28-11-8-18;26-35(32,33)21-4-2-20(3-5-21)29-24-14-19(9-12-28-24)18-1-6-23-22(13-18)30(25(31)16-34-23)15-17-7-10-27-11-8-17;26-35(32,33)21-3-1-2-20(14-21)29-24-13-19(8-11-28-24)18-4-5-23-22(12-18)30(25(31)16-34-23)15-17-6-9-27-10-7-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,1H3,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33)
InChIKeyGLLSJEPGYAMGGK-UHFFFAOYSA-N
XLogP24.60
TPSA492.60 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002426.70
LogP ≤ 524.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one (CID 158291990) is methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is COC(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.NS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3ccncc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1ccncc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1ccncc1.
What is the InChIKey of methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is GLLSJEPGYAMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3.C31H24N4O2.C27H22N4O4.2C25H21N5O4S/c36-31-21-37-29-10-9-23(17-28(29)35(31)20-22-11-14-32-15-12-22)24-13-16-33-30(18-24)34-25-5-4-8-27(19-25)38-26-6-2-1-3-7-26;36-31-21-37-29-10-9-25(18-28(29)35(31)20-22-11-14-32-15-12-22)26-13-16-33-30(19-26)34-27-8-4-7-24(17-27)23-5-2-1-3-6-23;1-34-27(33)21-3-2-4-22(13-21)30-25-15-20(9-12-29-25)19-5-6-24-23(14-19)31(26(32)17-35-24)16-18-7-10-28-11-8-18;26-35(32,33)21-4-2-20(3-5-21)29-24-14-19(9-12-28-24)18-1-6-23-22(13-18)30(25(31)16-34-23)15-17-7-10-27-11-8-17;26-35(32,33)21-3-1-2-20(14-21)29-24-13-19(8-11-28-24)18-4-5-23-22(12-18)30(25(31)16-34-23)15-17-6-9-27-10-7-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,1H3,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33).
What are the key properties of methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one?
methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 2426.70 g/mol, XLogP of 24.60, 31 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzoate;3-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 158291990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).