17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C33H32FN5O3 — CID 58727407

About 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58727407) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

• Compound Name: 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• PubChem CID: 58727407
• Molecular Formula: C33H32FN5O3
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• SMILES: N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3c(cc2-4)Cc2ccccc2-3)C1
• InChI: InChI=1S/C33H32FN5O3/c34-26-15-24-29-32(30(26)38-11-7-21(35)17-38)42-28-16-23-20(13-19-5-1-2-6-22(19)23)14-27(28)39(29)18-25(31(24)40)33(41)36-8-12-37-9-3-4-10-37/h1-2,5-6,14-16,18,21H,3-4,7-13,17,35H2,(H,36,41)/t21-/m1/s1
• InChIKey: LBWIKNHUIOLXNX-OAQYLSRUSA-N
• XLogP: 4.17
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The IUPAC name of 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58727407) is 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

What is the SMILES notation for 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The canonical SMILES for 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3c(cc2-4)Cc2ccccc2-3)C1.

What is the InChIKey of 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The InChIKey is LBWIKNHUIOLXNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H32FN5O3/c34-26-15-24-29-32(30(26)38-11-7-21(35)17-38)42-28-16-23-20(13-19-5-1-2-6-22(19)23)14-27(28)39(29)18-25(31(24)40)33(41)36-8-12-37-9-3-4-10-37/h1-2,5-6,14-16,18,21H,3-4,7-13,17,35H2,(H,36,41)/t21-/m1/s1.

What are the key properties of 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58727407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).