10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

C28H33ClFN5O3 — CID 59751770

About 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 59751770) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
• PubChem CID: 59751770
• Molecular Formula: C28H33ClFN5O3
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.23
• IUPAC Name: 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
• SMILES: CCN(CC)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1ccc(Cl)cc1-2
• InChI: InChI=1S/C28H33ClFN5O3/c1-3-33(4-2)11-6-5-10-32-28(37)20-16-35-22-13-17(29)7-8-23(22)38-27-24(35)19(26(20)36)14-21(30)25(27)34-12-9-18(31)15-34/h7-8,13-14,16,18H,3-6,9-12,15,31H2,1-2H3,(H,32,37)
• InChIKey: NNUGJZOEZGWSKQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The IUPAC name of 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (CID 59751770) is 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

What is the SMILES notation for 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The canonical SMILES for 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is CCN(CC)CCCCNC(=O)c1cn2c3c(c(N4CCC(N)C4)c(F)cc3c1=O)Oc1ccc(Cl)cc1-2.

What is the InChIKey of 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

The InChIKey is NNUGJZOEZGWSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-3-33(4-2)11-6-5-10-32-28(37)20-16-35-22-13-17(29)7-8-23(22)38-27-24(35)19(26(20)36)14-21(30)25(27)34-12-9-18(31)15-34/h7-8,13-14,16,18H,3-6,9-12,15,31H2,1-2H3,(H,32,37).

What are the key properties of 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?

10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 59751770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).