tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

C32H38FN5O6 — CID 58744759

About tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744759) has the molecular formula C32H38FN5O6 and a molecular weight of 607.68 g/mol. Its IUPAC name is tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744759
• Molecular Formula: C32H38FN5O6
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.28
• IUPAC Name: tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c3c2Oc2ccccc2-4)C1
• InChI: InChI=1S/C32H38FN5O6/c1-32(2,3)44-31(41)35-20-9-12-37(18-20)27-23(33)17-21-26-29(27)43-25-8-5-4-7-24(25)38(26)19-22(28(21)39)30(40)34-10-6-11-36-13-15-42-16-14-36/h4-5,7-8,17,19-20H,6,9-16,18H2,1-3H3,(H,34,40)(H,35,41)
• InChIKey: DUNGFYXTZHNICS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 114.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (CID 58744759) is tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c3c2Oc2ccccc2-4)C1.

What is the InChIKey of tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is DUNGFYXTZHNICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O6/c1-32(2,3)44-31(41)35-20-9-12-37(18-20)27-23(33)17-21-26-29(27)43-25-8-5-4-7-24(25)38(26)19-22(28(21)39)30(40)34-10-6-11-36-13-15-42-16-14-36/h4-5,7-8,17,19-20H,6,9-16,18H2,1-3H3,(H,34,40)(H,35,41).

What are the key properties of tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 607.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).