7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one

C95H55ClF5N31O15 — CID 158716645

IUPAC7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
SMILESCOc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.COc1ccc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2c1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.N#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)occ-2c(=O)c1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(Cl)c(F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C16H8F3N5O3.C16H10FN5O2.C16H8N6O2.2C16H11N5O3.C15H7ClFN5O2/c17-16(18,19)27-9-1-2-11-10(7-9)15(25)26-14(21-11)12-3-4-13(23-22-12)24-6-5-20-8-24;1-9-6-13-10(7-11(9)17)16(23)24-15(19-13)12-2-3-14(21-20-12)22-5-4-18-8-22;17-7-10-5-13-11(14(23)6-10)8-24-16(19-13)12-1-2-15(21-20-12)22-4-3-18-9-22;1-23-10-2-3-12-11(8-10)16(22)24-15(18-12)13-4-5-14(20-19-13)21-7-6-17-9-21;1-23-10-2-3-11-13(8-10)18-15(24-16(11)22)12-4-5-14(20-19-12)21-7-6-17-9-21;16-9-6-12-8(5-10(9)17)15(23)24-14(19-12)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-8H;2-8H,1H3;1-6,8-9H;2*2-9H,1H3;1-7H
InChIKeyIJJXCWRSOUHEJW-UHFFFAOYSA-N
MW2001.13 g/mol
LogP12.96
Rot. Bonds15

About 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one

7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one (PubChem CID 158716645) has the molecular formula C95H55ClF5N31O15 and a molecular weight of 2001.13 g/mol. Its IUPAC name is 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
PubChem CID158716645
Molecular FormulaC95H55ClF5N31O15
Molecular Weight2001.13 g/mol
Exact Mass1999.41
IUPAC Name7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
SMILESCOc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.COc1ccc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2c1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.N#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)occ-2c(=O)c1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(Cl)c(F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C16H8F3N5O3.C16H10FN5O2.C16H8N6O2.2C16H11N5O3.C15H7ClFN5O2/c17-16(18,19)27-9-1-2-11-10(7-9)15(25)26-14(21-11)12-3-4-13(23-22-12)24-6-5-20-8-24;1-9-6-13-10(7-11(9)17)16(23)24-15(19-13)12-2-3-14(21-20-12)22-5-4-18-8-22;17-7-10-5-13-11(14(23)6-10)8-24-16(19-13)12-1-2-15(21-20-12)22-4-3-18-9-22;1-23-10-2-3-12-11(8-10)16(22)24-15(18-12)13-4-5-14(20-19-13)21-7-6-17-9-21;1-23-10-2-3-11-13(8-10)18-15(24-16(11)22)12-4-5-14(20-19-12)21-7-6-17-9-21;16-9-6-12-8(5-10(9)17)15(23)24-14(19-12)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-8H;2-8H,1H3;1-6,8-9H;2*2-9H,1H3;1-7H
InChIKeyIJJXCWRSOUHEJW-UHFFFAOYSA-N
XLogP12.96
TPSA571.68 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds15
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002001.13
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one with MolForge

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Related Compounds

4-Chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,4-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate
CID 157674618
6-Fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;7-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-4-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one
CID 158847249
4-Chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoic acid;methane;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methylpyridine-3-carboxylate;methyl 5-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,4-difluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate
CID 160525682
Methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,4-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
CID 157863806
Methyl 4-bromo-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoate;methyl 5-cyano-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyclopropyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
CID 160951985

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?
The IUPAC name of 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one (CID 158716645) is 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?
The canonical SMILES for 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one is COc1ccc2c(=O)oc(-c3ccc(-n4ccnc4)nn3)nc2c1.COc1ccc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2c1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.N#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)occ-2c(=O)c1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(Cl)c(F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?
The InChIKey is IJJXCWRSOUHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O3.C16H10FN5O2.C16H8N6O2.2C16H11N5O3.C15H7ClFN5O2/c17-16(18,19)27-9-1-2-11-10(7-9)15(25)26-14(21-11)12-3-4-13(23-22-12)24-6-5-20-8-24;1-9-6-13-10(7-11(9)17)16(23)24-15(19-13)12-2-3-14(21-20-12)22-5-4-18-8-22;17-7-10-5-13-11(14(23)6-10)8-24-16(19-13)12-1-2-15(21-20-12)22-4-3-18-9-22;1-23-10-2-3-12-11(8-10)16(22)24-15(18-12)13-4-5-14(20-19-13)21-7-6-17-9-21;1-23-10-2-3-11-13(8-10)18-15(24-16(11)22)12-4-5-14(20-19-12)21-7-6-17-9-21;16-9-6-12-8(5-10(9)17)15(23)24-14(19-12)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-8H;2-8H,1H3;1-6,8-9H;2*2-9H,1H3;1-7H.
What are the key properties of 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one?
7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one has a molecular weight of 2001.13 g/mol, XLogP of 12.96, 15 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-7-methyl-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7-methoxy-3,1-benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-5-oxo-3,1-benzoxazine-7-carbonitrile;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethoxy)-3,1-benzoxazin-4-one is sourced from PubChem (CID 158716645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).