tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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

C30H33FN4O5 — CID 58744665

About tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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 58744665) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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: 58744665
• Molecular Formula: C30H33FN4O5
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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)N4CCCCC4)cn4c3c2Oc2ccccc2-4)C1
• InChI: InChI=1S/C30H33FN4O5/c1-30(2,3)40-29(38)32-18-11-14-34(16-18)25-21(31)15-19-24-27(25)39-23-10-6-5-9-22(23)35(24)17-20(26(19)36)28(37)33-12-7-4-8-13-33/h5-6,9-10,15,17-18H,4,7-8,11-14,16H2,1-3H3,(H,32,38)
• InChIKey: NGRUUMXIYBWOFO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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 58744665) is tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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)N4CCCCC4)cn4c3c2Oc2ccccc2-4)C1.

What is the InChIKey of tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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 NGRUUMXIYBWOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-30(2,3)40-29(38)32-18-11-14-34(16-18)25-21(31)15-19-24-27(25)39-23-10-6-5-9-22(23)35(24)17-20(26(19)36)28(37)33-12-7-4-8-13-33/h5-6,9-10,15,17-18H,4,7-8,11-14,16H2,1-3H3,(H,32,38).

What are the key properties of tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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-14-oxo-15-(piperidine-1-carbonyl)-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 548.62 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[11-fluoro-14-oxo-15-(piperidine-1-carbonyl)-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 58744665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).