(3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate

C86H89F8N7O22 — CID 159822599

About (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate

(3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate (PubChem CID 159822599) has the molecular formula C86H89F8N7O22 and a molecular weight of 1724.67 g/mol. Its IUPAC name is (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate
• PubChem CID: 159822599
• Molecular Formula: C86H89F8N7O22
• Molecular Weight: 1724.67 g/mol
• Exact Mass: 1723.59
• IUPAC Name: (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate
• SMILES: C=CCn1cc(C(=O)CCc2ccc(F)cc2F)c(=O)c(OC)c1C(=O)OC.COC(=O)c1c(OC)c(=O)c(C(=O)CCc2ccc(F)cc2F)cn1CC=O.COc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O.C[C@@H](N)CCO.C[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
• InChI: InChI=1S/C22H22F2N2O5.C21H20F2N2O5.C20H19F2NO5.C19H17F2NO6.C4H11NO/c1-12-7-8-31-18-11-25-10-15(20(28)21(30-2)19(25)22(29)26(12)18)17(27)6-4-13-3-5-14(23)9-16(13)24;1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23;1-4-9-23-11-14(18(25)19(27-2)17(23)20(26)28-3)16(24)8-6-12-5-7-13(21)10-15(12)22;1-27-18-16(19(26)28-2)22(7-8-23)10-13(17(18)25)15(24)6-4-11-3-5-12(20)9-14(11)21;1-4(5)2-3-6/h3,5,9-10,12,18H,4,6-8,11H2,1-2H3;2,4,8-9,11,17,28H,3,5-7,10H2,1H3;4-5,7,10-11H,1,6,8-9H2,2-3H3;3,5,8-10H,4,6-7H2,1-2H3;4,6H,2-3,5H2,1H3/t12-,18+;11-,17+;;;4-/m11..1/s1
• InChIKey: NMKWVWFJZCVYKP-WZQABOQDSA-N
• XLogP: 9.35
• TPSA: 379.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.67
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate?

The IUPAC name of (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate (CID 159822599) is (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate.

What is the SMILES notation for (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate?

The canonical SMILES for (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate is C=CCn1cc(C(=O)CCc2ccc(F)cc2F)c(=O)c(OC)c1C(=O)OC.COC(=O)c1c(OC)c(=O)c(C(=O)CCc2ccc(F)cc2F)cn1CC=O.COc1c2n(cc(C(=O)CCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O.C[C@@H](N)CCO.C[C@@H]1CCO[C@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12.

What is the InChIKey of (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate?

The InChIKey is NMKWVWFJZCVYKP-WZQABOQDSA-N. The full InChI is InChI=1S/C22H22F2N2O5.C21H20F2N2O5.C20H19F2NO5.C19H17F2NO6.C4H11NO/c1-12-7-8-31-18-11-25-10-15(20(28)21(30-2)19(25)22(29)26(12)18)17(27)6-4-13-3-5-14(23)9-16(13)24;1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23;1-4-9-23-11-14(18(25)19(27-2)17(23)20(26)28-3)16(24)8-6-12-5-7-13(21)10-15(12)22;1-27-18-16(19(26)28-2)22(7-8-23)10-13(17(18)25)15(24)6-4-11-3-5-12(20)9-14(11)21;1-4(5)2-3-6/h3,5,9-10,12,18H,4,6-8,11H2,1-2H3;2,4,8-9,11,17,28H,3,5-7,10H2,1H3;4-5,7,10-11H,1,6,8-9H2,2-3H3;3,5,8-10H,4,6-7H2,1-2H3;4,6H,2-3,5H2,1H3/t12-,18+;11-,17+;;;4-/m11..1/s1.

What are the key properties of (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate?

(3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate has a molecular weight of 1724.67 g/mol, XLogP of 9.35, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-aminobutan-1-ol;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3S,7R)-13-[3-(2,4-difluorophenyl)propanoyl]-11-methoxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-(2-oxoethyl)pyridine-2-carboxylate;methyl 5-[3-(2,4-difluorophenyl)propanoyl]-3-methoxy-4-oxo-1-prop-2-enylpyridine-2-carboxylate is sourced from PubChem (CID 159822599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).