2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one

C120H123F3N22O16 — CID 161096199

IUPAC2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCOCCN1CCN(c2ncccc2-c2nc3cccc(C)c3c(=O)o2)CC1.COc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N(C)CCN(C)C)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N3CCC(N(C)C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3NCCN3CCOCC3)oc(=O)c12.O=c1oc(-c2cccnc2Oc2ccccc2)nc2cccc(C(F)(F)F)c12
InChIInChI=1S/C21H24N4O3.C20H11F3N2O3.2C20H22N4O3.C20H22N4O2.C19H22N4O2/c1-15-5-3-7-17-18(15)21(26)28-20(23-17)16-6-4-8-22-19(16)25-11-9-24(10-12-25)13-14-27-2;21-20(22,23)14-9-4-10-15-16(14)19(26)28-18(25-15)13-8-5-11-24-17(13)27-12-6-2-1-3-7-12;1-13-12-24(11-10-23(13)2)18-14(6-5-9-21-18)19-22-15-7-4-8-16(26-3)17(15)20(25)27-19;1-14-4-2-6-16-17(14)20(25)27-19(23-16)15-5-3-7-21-18(15)22-8-9-24-10-12-26-13-11-24;1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-10-21-18(15)24-11-9-14(12-24)23(2)3;1-13-7-5-9-15-16(13)19(24)25-18(21-15)14-8-6-10-20-17(14)23(4)12-11-22(2)3/h3-8H,9-14H2,1-2H3;1-11H;4-9,13H,10-12H2,1-3H3;2-7H,8-13H2,1H3,(H,21,22);4-8,10,14H,9,11-12H2,1-3H3;5-10H,11-12H2,1-4H3
InChIKeyUHVCCXMBOADKQX-UHFFFAOYSA-N
MW2186.44 g/mol
LogP17.34
Rot. Bonds24

About 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one

2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 161096199) has the molecular formula C120H123F3N22O16 and a molecular weight of 2186.44 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID161096199
Molecular FormulaC120H123F3N22O16
Molecular Weight2186.44 g/mol
Exact Mass2184.94
IUPAC Name2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCOCCN1CCN(c2ncccc2-c2nc3cccc(C)c3c(=O)o2)CC1.COc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N(C)CCN(C)C)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N3CCC(N(C)C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3NCCN3CCOCC3)oc(=O)c12.O=c1oc(-c2cccnc2Oc2ccccc2)nc2cccc(C(F)(F)F)c12
InChIInChI=1S/C21H24N4O3.C20H11F3N2O3.2C20H22N4O3.C20H22N4O2.C19H22N4O2/c1-15-5-3-7-17-18(15)21(26)28-20(23-17)16-6-4-8-22-19(16)25-11-9-24(10-12-25)13-14-27-2;21-20(22,23)14-9-4-10-15-16(14)19(26)28-18(25-15)13-8-5-11-24-17(13)27-12-6-2-1-3-7-12;1-13-12-24(11-10-23(13)2)18-14(6-5-9-21-18)19-22-15-7-4-8-16(26-3)17(15)20(25)27-19;1-14-4-2-6-16-17(14)20(25)27-19(23-16)15-5-3-7-21-18(15)22-8-9-24-10-12-26-13-11-24;1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-10-21-18(15)24-11-9-14(12-24)23(2)3;1-13-7-5-9-15-16(13)19(24)25-18(21-15)14-8-6-10-20-17(14)23(4)12-11-22(2)3/h3-8H,9-14H2,1-2H3;1-11H;4-9,13H,10-12H2,1-3H3;2-7H,8-13H2,1H3,(H,21,22);4-8,10,14H,9,11-12H2,1-3H3;5-10H,11-12H2,1-4H3
InChIKeyUHVCCXMBOADKQX-UHFFFAOYSA-N
XLogP17.34
TPSA414.05 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.44
LogP ≤ 517.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Analyze 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 161096199) is 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one is COCCN1CCN(c2ncccc2-c2nc3cccc(C)c3c(=O)o2)CC1.COc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N(C)CCN(C)C)oc(=O)c12.Cc1cccc2nc(-c3cccnc3N3CCC(N(C)C)C3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3NCCN3CCOCC3)oc(=O)c12.O=c1oc(-c2cccnc2Oc2ccccc2)nc2cccc(C(F)(F)F)c12.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is UHVCCXMBOADKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C20H11F3N2O3.2C20H22N4O3.C20H22N4O2.C19H22N4O2/c1-15-5-3-7-17-18(15)21(26)28-20(23-17)16-6-4-8-22-19(16)25-11-9-24(10-12-25)13-14-27-2;21-20(22,23)14-9-4-10-15-16(14)19(26)28-18(25-15)13-8-5-11-24-17(13)27-12-6-2-1-3-7-12;1-13-12-24(11-10-23(13)2)18-14(6-5-9-21-18)19-22-15-7-4-8-16(26-3)17(15)20(25)27-19;1-14-4-2-6-16-17(14)20(25)27-19(23-16)15-5-3-7-21-18(15)22-8-9-24-10-12-26-13-11-24;1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-10-21-18(15)24-11-9-14(12-24)23(2)3;1-13-7-5-9-15-16(13)19(24)25-18(21-15)14-8-6-10-20-17(14)23(4)12-11-22(2)3/h3-8H,9-14H2,1-2H3;1-11H;4-9,13H,10-12H2,1-3H3;2-7H,8-13H2,1H3,(H,21,22);4-8,10,14H,9,11-12H2,1-3H3;5-10H,11-12H2,1-4H3.
What are the key properties of 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one?
2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 2186.44 g/mol, XLogP of 17.34, 24 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methoxy-3,1-benzoxazin-4-one;2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-methyl-2-[2-(2-morpholin-4-ylethylamino)-3-pyridinyl]-3,1-benzoxazin-4-one;2-(2-phenoxy-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 161096199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).