(6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

C45H50F2N4O10 — CID 159501237

About (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

(6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (PubChem CID 159501237) has the molecular formula C45H50F2N4O10 and a molecular weight of 844.91 g/mol. Its IUPAC name is (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

Molecular Properties

• Compound Name: (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• PubChem CID: 159501237
• Molecular Formula: C45H50F2N4O10
• Molecular Weight: 844.91 g/mol
• Exact Mass: 844.35
• IUPAC Name: (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1[C@H]1CCC(C)(C)N12.COc1cc2c(cc1OCC1CC(F)(F)C1)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C24H26F2N2O5.C21H24N2O5/c1-23(2)5-4-17-14-7-21(33-12-13-9-24(25,26)10-13)20(32-3)6-15(14)18-8-19(29)16(22(30)31)11-27(18)28(17)23;1-5-28-20(26)14-11-22-16(10-17(14)24)13-9-19(27-4)18(25)8-12(13)15-6-7-21(2,3)23(15)22/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3,(H,30,31);8-11,15,25H,5-7H2,1-4H3/t17-;15-/m11/s1
• InChIKey: LZKFZCBXZGCUKV-DCKPSUNXSA-N
• XLogP: 7.18
• TPSA: 162.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.91
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The IUPAC name of (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (CID 159501237) is (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

What is the SMILES notation for (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The canonical SMILES for (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1[C@H]1CCC(C)(C)N12.COc1cc2c(cc1OCC1CC(F)(F)C1)[C@H]1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The InChIKey is LZKFZCBXZGCUKV-DCKPSUNXSA-N. The full InChI is InChI=1S/C24H26F2N2O5.C21H24N2O5/c1-23(2)5-4-17-14-7-21(33-12-13-9-24(25,26)10-13)20(32-3)6-15(14)18-8-19(29)16(22(30)31)11-27(18)28(17)23;1-5-28-20(26)14-11-22-16(10-17(14)24)13-9-19(27-4)18(25)8-12(13)15-6-7-21(2,3)23(15)22/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3,(H,30,31);8-11,15,25H,5-7H2,1-4H3/t17-;15-/m11/s1.

What are the key properties of (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

(6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate has a molecular weight of 844.91 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is sourced from PubChem (CID 159501237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).