tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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

C36H36FN5O6 — CID 58744888

About tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 58744888) has the molecular formula C36H36FN5O6 and a molecular weight of 653.71 g/mol. Its IUPAC name is tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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: 58744888
• Molecular Formula: C36H36FN5O6
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.26
• IUPAC Name: tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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: COc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(NC(=O)OC(C)(C)C)C6)c(F)cc5c3=O)Oc3ccccc3-4)c2c1
• InChI: InChI=1S/C36H36FN5O6/c1-36(2,3)48-35(45)40-21-12-14-41(18-21)31-26(37)16-24-30-33(31)47-29-8-6-5-7-28(29)42(30)19-25(32(24)43)34(44)38-13-11-20-17-39-27-10-9-22(46-4)15-23(20)27/h5-10,15-17,19,21,39H,11-14,18H2,1-4H3,(H,38,44)(H,40,45)
• InChIKey: OEDAKUAHVKVLGY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 58744888) is tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 COc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(N6CCC(NC(=O)OC(C)(C)C)C6)c(F)cc5c3=O)Oc3ccccc3-4)c2c1.

What is the InChIKey of tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 OEDAKUAHVKVLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O6/c1-36(2,3)48-35(45)40-21-12-14-41(18-21)31-26(37)16-24-30-33(31)47-29-8-6-5-7-28(29)42(30)19-25(32(24)43)34(44)38-13-11-20-17-39-27-10-9-22(46-4)15-23(20)27/h5-10,15-17,19,21,39H,11-14,18H2,1-4H3,(H,38,44)(H,40,45).

What are the key properties of tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 653.71 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[11-fluoro-15-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-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 58744888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).