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

C138H109N23O15S2 — CID 158684684

IUPAC6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1cccnc1.[C-]#[N+]c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1
InChIInChI=1S/C31H24N4O3.C31H24N4O2.C26H19N5O2.2C25H21N5O4S/c36-31-21-37-29-12-11-23(16-28(29)35(31)20-22-6-5-14-32-19-22)24-13-15-33-30(17-24)34-25-7-4-10-27(18-25)38-26-8-2-1-3-9-26;36-31-21-37-29-12-11-25(17-28(29)35(31)20-22-6-5-14-32-19-22)26-13-15-33-30(18-26)34-27-10-4-9-24(16-27)23-7-2-1-3-8-23;1-27-21-5-2-6-22(14-21)30-25-13-20(9-11-29-25)19-7-8-24-23(12-19)31(26(32)17-33-24)16-18-4-3-10-28-15-18;26-35(32,33)21-5-1-4-20(13-21)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-34-23)15-17-3-2-9-27-14-17;26-35(32,33)21-6-4-20(5-7-21)29-24-13-19(9-11-28-24)18-3-8-23-22(12-18)30(25(31)16-34-23)15-17-2-1-10-27-14-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33)
InChIKeyIFOUYVSEMAWMNW-UHFFFAOYSA-N
MW2393.67 g/mol
LogP25.37
Rot. Bonds30

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

6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 158684684) has the molecular formula C138H109N23O15S2 and a molecular weight of 2393.67 g/mol. Its IUPAC name is 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID158684684
Molecular FormulaC138H109N23O15S2
Molecular Weight2393.67 g/mol
Exact Mass2391.79
IUPAC Name6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1cccnc1.[C-]#[N+]c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1
InChIInChI=1S/C31H24N4O3.C31H24N4O2.C26H19N5O2.2C25H21N5O4S/c36-31-21-37-29-12-11-23(16-28(29)35(31)20-22-6-5-14-32-19-22)24-13-15-33-30(17-24)34-25-7-4-10-27(18-25)38-26-8-2-1-3-9-26;36-31-21-37-29-12-11-25(17-28(29)35(31)20-22-6-5-14-32-19-22)26-13-15-33-30(18-26)34-27-10-4-9-24(16-27)23-7-2-1-3-8-23;1-27-21-5-2-6-22(14-21)30-25-13-20(9-11-29-25)19-7-8-24-23(12-19)31(26(32)17-33-24)16-18-4-3-10-28-15-18;26-35(32,33)21-5-1-4-20(13-21)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-34-23)15-17-3-2-9-27-14-17;26-35(32,33)21-6-4-20(5-7-21)29-24-13-19(9-11-28-24)18-3-8-23-22(12-18)30(25(31)16-34-23)15-17-2-1-10-27-14-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33)
InChIKeyIFOUYVSEMAWMNW-UHFFFAOYSA-N
XLogP25.37
TPSA470.66 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002393.67
LogP ≤ 525.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one (CID 158684684) is 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one is NS(=O)(=O)c1ccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)cc1.NS(=O)(=O)c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1.O=C1COc2ccc(-c3ccnc(Nc4cccc(-c5ccccc5)c4)c3)cc2N1Cc1cccnc1.O=C1COc2ccc(-c3ccnc(Nc4cccc(Oc5ccccc5)c4)c3)cc2N1Cc1cccnc1.[C-]#[N+]c1cccc(Nc2cc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)ccn2)c1.
What is the InChIKey of 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is IFOUYVSEMAWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3.C31H24N4O2.C26H19N5O2.2C25H21N5O4S/c36-31-21-37-29-12-11-23(16-28(29)35(31)20-22-6-5-14-32-19-22)24-13-15-33-30(17-24)34-25-7-4-10-27(18-25)38-26-8-2-1-3-9-26;36-31-21-37-29-12-11-25(17-28(29)35(31)20-22-6-5-14-32-19-22)26-13-15-33-30(18-26)34-27-10-4-9-24(16-27)23-7-2-1-3-8-23;1-27-21-5-2-6-22(14-21)30-25-13-20(9-11-29-25)19-7-8-24-23(12-19)31(26(32)17-33-24)16-18-4-3-10-28-15-18;26-35(32,33)21-5-1-4-20(13-21)29-24-12-19(8-10-28-24)18-6-7-23-22(11-18)30(25(31)16-34-23)15-17-3-2-9-27-14-17;26-35(32,33)21-6-4-20(5-7-21)29-24-13-19(9-11-28-24)18-3-8-23-22(12-18)30(25(31)16-34-23)15-17-2-1-10-27-14-17/h1-19H,20-21H2,(H,33,34);1-19H,20-21H2,(H,33,34);2-15H,16-17H2,(H,29,30);2*1-14H,15-16H2,(H,28,29)(H2,26,32,33).
What are the key properties of 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one?
6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 2393.67 g/mol, XLogP of 25.37, 30 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-isocyanoanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;4-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]-2-pyridinyl]amino]benzenesulfonamide;6-[2-(3-phenoxyanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one;6-[2-(3-phenylanilino)-4-pyridinyl]-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 158684684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).