1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C77H69F3N6O13 — CID 161216130

IUPAC1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESCNc1ncc(-c2ccc3c(CO)cc(=O)n(C4CC4)c3c2)cc1C.C[C@H]1COc2c(-c3ccc(O)cc3)c(F)cc3c(CO)cc(=O)n1c23.Cc1cc(=O)n2c3c(c(-c4ccc(O)cc4)c(F)cc13)OCC2C.O=c1cc(CO)c2cc(F)c(-c3ccc(O)c(O)c3)cc2n1C1CC1
InChIInChI=1S/C20H21N3O2.2C19H16FNO4.C19H16FNO3/c1-12-7-14(10-22-20(12)21-2)13-3-6-17-15(11-24)9-19(25)23(16-4-5-16)18(17)8-13;1-10-9-25-19-17(11-2-4-13(23)5-3-11)15(20)7-14-12(8-22)6-16(24)21(10)18(14)19;20-15-7-14-11(9-22)6-19(25)21(12-2-3-12)16(14)8-13(15)10-1-4-17(23)18(24)5-10;1-10-7-16(23)21-11(2)9-24-19-17(12-3-5-13(22)6-4-12)15(20)8-14(10)18(19)21/h3,6-10,16,24H,4-5,11H2,1-2H3,(H,21,22);2-7,10,22-23H,8-9H2,1H3;1,4-8,12,22-24H,2-3,9H2;3-8,11,22H,9H2,1-2H3/t;10-;;/m.0../s1
InChIKeyUWWSBIBVXBFYFY-RLNSOXNHSA-N
MW1343.42 g/mol
LogP13.02
Rot. Bonds10

About 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 161216130) has the molecular formula C77H69F3N6O13 and a molecular weight of 1343.42 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID161216130
Molecular FormulaC77H69F3N6O13
Molecular Weight1343.42 g/mol
Exact Mass1342.49
IUPAC Name1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESCNc1ncc(-c2ccc3c(CO)cc(=O)n(C4CC4)c3c2)cc1C.C[C@H]1COc2c(-c3ccc(O)cc3)c(F)cc3c(CO)cc(=O)n1c23.Cc1cc(=O)n2c3c(c(-c4ccc(O)cc4)c(F)cc13)OCC2C.O=c1cc(CO)c2cc(F)c(-c3ccc(O)c(O)c3)cc2n1C1CC1
InChIInChI=1S/C20H21N3O2.2C19H16FNO4.C19H16FNO3/c1-12-7-14(10-22-20(12)21-2)13-3-6-17-15(11-24)9-19(25)23(16-4-5-16)18(17)8-13;1-10-9-25-19-17(11-2-4-13(23)5-3-11)15(20)7-14-12(8-22)6-16(24)21(10)18(14)19;20-15-7-14-11(9-22)6-19(25)21(12-2-3-12)16(14)8-13(15)10-1-4-17(23)18(24)5-10;1-10-7-16(23)21-11(2)9-24-19-17(12-3-5-13(22)6-4-12)15(20)8-14(10)18(19)21/h3,6-10,16,24H,4-5,11H2,1-2H3,(H,21,22);2-7,10,22-23H,8-9H2,1H3;1,4-8,12,22-24H,2-3,9H2;3-8,11,22H,9H2,1-2H3/t;10-;;/m.0../s1
InChIKeyUWWSBIBVXBFYFY-RLNSOXNHSA-N
XLogP13.02
TPSA272.99 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.42
LogP ≤ 513.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 161216130) is 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is CNc1ncc(-c2ccc3c(CO)cc(=O)n(C4CC4)c3c2)cc1C.C[C@H]1COc2c(-c3ccc(O)cc3)c(F)cc3c(CO)cc(=O)n1c23.Cc1cc(=O)n2c3c(c(-c4ccc(O)cc4)c(F)cc13)OCC2C.O=c1cc(CO)c2cc(F)c(-c3ccc(O)c(O)c3)cc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is UWWSBIBVXBFYFY-RLNSOXNHSA-N. The full InChI is InChI=1S/C20H21N3O2.2C19H16FNO4.C19H16FNO3/c1-12-7-14(10-22-20(12)21-2)13-3-6-17-15(11-24)9-19(25)23(16-4-5-16)18(17)8-13;1-10-9-25-19-17(11-2-4-13(23)5-3-11)15(20)7-14-12(8-22)6-16(24)21(10)18(14)19;20-15-7-14-11(9-22)6-19(25)21(12-2-3-12)16(14)8-13(15)10-1-4-17(23)18(24)5-10;1-10-7-16(23)21-11(2)9-24-19-17(12-3-5-13(22)6-4-12)15(20)8-14(10)18(19)21/h3,6-10,16,24H,4-5,11H2,1-2H3,(H,21,22);2-7,10,22-23H,8-9H2,1H3;1,4-8,12,22-24H,2-3,9H2;3-8,11,22H,9H2,1-2H3/t;10-;;/m.0../s1.
What are the key properties of 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 1343.42 g/mol, XLogP of 13.02, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3,4-dihydroxyphenyl)-6-fluoro-4-(hydroxymethyl)quinolin-2-one;1-cyclopropyl-4-(hydroxymethyl)-7-[5-methyl-6-(methylamino)-3-pyridinyl]quinolin-2-one;(2S)-7-fluoro-10-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;7-fluoro-6-(4-hydroxyphenyl)-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 161216130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).