18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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

C36H39FN4O5 — CID 142953769

About 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 142953769) has the molecular formula C36H39FN4O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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: 142953769
• Molecular Formula: C36H39FN4O5
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.29
• IUPAC Name: 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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: CCCCC(C)CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
• InChI: InChI=1S/C36H39FN4O5/c1-3-4-7-22(2)10-11-38-32-27(37)18-25-33-35(32)46-31-19-24-23-8-5-6-9-29(23)45-30(24)20-28(31)41(33)21-26(34(25)42)36(43)39-12-13-40-14-16-44-17-15-40/h5-6,8-9,18-22,38H,3-4,7,10-17H2,1-2H3,(H,39,43)
• InChIKey: SHOAPUWHRHNECV-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 142953769) is 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 CCCCC(C)CCNc1c(F)cc2c(=O)c(C(=O)NCCN3CCOCC3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.

What is the InChIKey of 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 SHOAPUWHRHNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O5/c1-3-4-7-22(2)10-11-38-32-27(37)18-25-33-35(32)46-31-19-24-23-8-5-6-9-29(23)45-30(24)20-28(31)41(33)21-26(34(25)42)36(43)39-12-13-40-14-16-44-17-15-40/h5-6,8-9,18-22,38H,3-4,7,10-17H2,1-2H3,(H,39,43).

What are the key properties of 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 626.73 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-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 142953769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).