tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

C41H42FN5O5 — CID 58744186

About tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744186) has the molecular formula C41H42FN5O5 and a molecular weight of 703.82 g/mol. Its IUPAC name is tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744186
• Molecular Formula: C41H42FN5O5
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.32
• IUPAC Name: tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4ccccc4N4CCCCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C41H42FN5O5/c1-41(2,3)52-40(50)44-28-15-18-46(23-28)36-31(42)21-29-35-38(36)51-34-20-26-12-6-5-11-25(26)19-33(34)47(35)24-30(37(29)48)39(49)43-22-27-13-7-8-14-32(27)45-16-9-4-10-17-45/h5-8,11-14,19-21,24,28H,4,9-10,15-18,22-23H2,1-3H3,(H,43,49)(H,44,50)
• InChIKey: WNXOKTSJHRYYAD-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate (CID 58744186) is tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4ccccc4N4CCCCC4)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is WNXOKTSJHRYYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O5/c1-41(2,3)52-40(50)44-28-15-18-46(23-28)36-31(42)21-29-35-38(36)51-34-20-26-12-6-5-11-25(26)19-33(34)47(35)24-30(37(29)48)39(49)43-22-27-13-7-8-14-32(27)45-16-9-4-10-17-45/h5-8,11-14,19-21,24,28H,4,9-10,15-18,22-23H2,1-3H3,(H,43,49)(H,44,50).

What are the key properties of tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 703.82 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[15-fluoro-18-oxo-19-[(2-piperidin-1-ylphenyl)methylcarbamoyl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-14-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).