23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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

C31H29FN4O7 — CID 166119517

About 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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

23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 166119517) has the molecular formula C31H29FN4O7 and a molecular weight of 588.59 g/mol. Its IUPAC name is 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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: 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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: 166119517
• Molecular Formula: C31H29FN4O7
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.20
• IUPAC Name: 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(Nc1c(NCC(O)CO)c(=O)c1=O)CC3
• InChI: InChI=1S/C31H29FN4O7/c1-3-14-16-6-22-25-17(9-36(22)30(41)18(16)11-43-31(14)42)24-20(5-4-15-12(2)19(32)7-21(35-25)23(15)24)34-27-26(28(39)29(27)40)33-8-13(38)10-37/h6-7,13-14,20,33-34,37-38H,3-5,8-11H2,1-2H3
• InChIKey: LHQMNQDEFBLZCG-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 159.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 166119517) is 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(Nc1c(NCC(O)CO)c(=O)c1=O)CC3.

What is the InChIKey of 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 LHQMNQDEFBLZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O7/c1-3-14-16-6-22-25-17(9-36(22)30(41)18(16)11-43-31(14)42)24-20(5-4-15-12(2)19(32)7-21(35-25)23(15)24)34-27-26(28(39)29(27)40)33-8-13(38)10-37/h6-7,13-14,20,33-34,37-38H,3-5,8-11H2,1-2H3.

What are the key properties of 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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?

23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 588.59 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[[2-(2,3-dihydroxypropylamino)-3,4-dioxocyclobuten-1-yl]amino]-10-ethyl-18-fluoro-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 166119517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).