4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide

C54H47BrF3N9O9 — CID 158792627

IUPAC4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3c(F)cccc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3)c2cc1OC
InChIInChI=1S/C18H16BrN3O3.C18H15F2N3O3.C18H16FN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11;1-25-14-6-9-13(7-15(14)26-2)22-8-10(18(21)24)16(9)23-17-11(19)4-3-5-12(17)20;1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22);3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeyISLUZXHHQLBODV-UHFFFAOYSA-N
MW1102.92 g/mol
LogP10.46
Rot. Bonds15

About 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide

4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide (PubChem CID 158792627) has the molecular formula C54H47BrF3N9O9 and a molecular weight of 1102.92 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID158792627
Molecular FormulaC54H47BrF3N9O9
Molecular Weight1102.92 g/mol
Exact Mass1101.26
IUPAC Name4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3c(F)cccc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3)c2cc1OC
InChIInChI=1S/C18H16BrN3O3.C18H15F2N3O3.C18H16FN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11;1-25-14-6-9-13(7-15(14)26-2)22-8-10(18(21)24)16(9)23-17-11(19)4-3-5-12(17)20;1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22);3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeyISLUZXHHQLBODV-UHFFFAOYSA-N
XLogP10.46
TPSA259.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.92
LogP ≤ 510.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide with MolForge

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Related Compounds

Tariquidar
CID 148201
Ethyl 4-[(3-bromophenyl)amino]-6,7-dimethoxyquinoline-3-carboxylate
CID 5328837
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbaldehyde
CID 5328877
4-(3-Bromophenylamino)-6,7-dimethoxyquinoline-3-carboxylic Acid
CID 5328878
4-[(3-Bromophenyl)amino]-6,7-dimethoxy-3-quinolinecarboxamide
CID 5328879
Quinostatin
CID 6620134
4-anilino-6,7-dimethoxy-N-methylquinoline-3-carboxamide
CID 127029779
4-anilino-7-methoxy-N-methyl-6-[(4-methylpiperazin-1-yl)methoxy]quinoline-3-carboxamide
CID 162661735
4-(2-Fluorophenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 9945927
4-(2-Fluoro-5-methylphenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10108847
4-(3-Fluorophenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10132097
4-(2-Fluoro-4-methylphenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10155136

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The IUPAC name of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide (CID 158792627) is 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3c(F)cccc3F)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(Br)c3)c2cc1OC.COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3)c2cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide?
The InChIKey is ISLUZXHHQLBODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3.C18H15F2N3O3.C18H16FN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11;1-25-14-6-9-13(7-15(14)26-2)22-8-10(18(21)24)16(9)23-17-11(19)4-3-5-12(17)20;1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22);3-8H,1-2H3,(H2,21,24)(H,22,23);3-9H,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide?
4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide has a molecular weight of 1102.92 g/mol, XLogP of 10.46, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide is sourced from PubChem (CID 158792627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).