18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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

C39H41FN6O6 — CID 58744767

About 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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

18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 58744767) has the molecular formula C39H41FN6O6 and a molecular weight of 708.79 g/mol. Its IUPAC name is 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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: 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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: 58744767
• Molecular Formula: C39H41FN6O6
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.31
• IUPAC Name: 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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: O=C(CCN1CCCC1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
• InChI: InChI=1S/C39H41FN6O6/c40-29-19-27-35-38(36(29)45-13-7-24(22-45)42-34(47)8-12-43-10-3-4-11-43)52-33-20-26-25-5-1-2-6-31(25)51-32(26)21-30(33)46(35)23-28(37(27)48)39(49)41-9-14-44-15-17-50-18-16-44/h1-2,5-6,19-21,23-24H,3-4,7-18,22H2,(H,41,49)(H,42,47)/t24-/m1/s1
• InChIKey: ZIDYBGXQEMWKFY-XMMPIXPASA-N
• XLogP: 4.38
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 58744767) is 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 O=C(CCN1CCCC1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.

What is the InChIKey of 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 ZIDYBGXQEMWKFY-XMMPIXPASA-N. The full InChI is InChI=1S/C39H41FN6O6/c40-29-19-27-35-38(36(29)45-13-7-24(22-45)42-34(47)8-12-43-10-3-4-11-43)52-33-20-26-25-5-1-2-6-31(25)51-32(26)21-30(33)46(35)23-28(37(27)48)39(49)41-9-14-44-15-17-50-18-16-44/h1-2,5-6,19-21,23-24H,3-4,7-18,22H2,(H,41,49)(H,42,47)/t24-/m1/s1.

What are the key properties of 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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?

18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 708.79 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-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 58744767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).