1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C31H35FN4O7 — CID 166119198

About 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 166119198) has the molecular formula C31H35FN4O7 and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

• Compound Name: 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• PubChem CID: 166119198
• Molecular Formula: C31H35FN4O7
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.25
• IUPAC Name: 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• SMILES: CC.CC(=O)N1CCC(O)C1C(N)=O.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O
• InChI: InChI=1S/C22H17FN2O4.C7H12N2O3.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-4(10)9-3-2-5(11)6(9)7(8)12;1-2/h5-6,20,26H,2-4,7-8H2,1H3;5-6,11H,2-3H2,1H3,(H2,8,12);1-2H3
• InChIKey: UHHRDWFGTMGIME-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 165.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The IUPAC name of 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 166119198) is 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

What is the SMILES notation for 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The canonical SMILES for 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC.CC(=O)N1CCC(O)C1C(N)=O.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.

What is the InChIKey of 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The InChIKey is UHHRDWFGTMGIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4.C7H12N2O3.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;1-4(10)9-3-2-5(11)6(9)7(8)12;1-2/h5-6,20,26H,2-4,7-8H2,1H3;5-6,11H,2-3H2,1H3,(H2,8,12);1-2H3.

What are the key properties of 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 594.64 g/mol, XLogP of 1.93, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-3-hydroxypyrrolidine-2-carboxamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 166119198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).