18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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

C36H38FN5O4 — CID 142953542

About 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 142953542) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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: 142953542
• Molecular Formula: C36H38FN5O4
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.29
• IUPAC Name: 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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: CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCCCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
• InChI: InChI=1S/C36H38FN5O4/c1-40-14-7-8-22(40)11-12-38-32-27(37)18-25-33-35(32)46-31-19-24-23-9-3-4-10-29(23)45-30(24)20-28(31)42(33)21-26(34(25)43)36(44)39-13-17-41-15-5-2-6-16-41/h3-4,9-10,18-22,38H,2,5-8,11-17H2,1H3,(H,39,44)
• InChIKey: JISCTBZYJOQKEU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 142953542) is 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCCCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.

What is the InChIKey of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 JISCTBZYJOQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-40-14-7-8-22(40)11-12-38-32-27(37)18-25-33-35(32)46-31-19-24-23-9-3-4-10-29(23)45-30(24)20-28(31)42(33)21-26(34(25)43)36(44)39-13-17-41-15-5-2-6-16-41/h3-4,9-10,18-22,38H,2,5-8,11-17H2,1H3,(H,39,44).

What are the key properties of 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 623.73 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-ylethyl)-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 142953542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).