N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide

C37H36FN5O6 — CID 58744902

About N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide

N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 58744902) has the molecular formula C37H36FN5O6 and a molecular weight of 665.72 g/mol. Its IUPAC name is N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide
• PubChem CID: 58744902
• Molecular Formula: C37H36FN5O6
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.26
• IUPAC Name: N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide
• SMILES: O=C(CCN1CCCC1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
• InChI: InChI=1S/C37H36FN5O6/c38-27-17-25-33-36(34(27)42-12-7-22(20-42)39-32(44)8-11-40-9-3-4-10-40)49-31-18-24-23-5-1-2-6-29(23)48-30(24)19-28(31)43(33)21-26(35(25)45)37(46)41-13-15-47-16-14-41/h1-2,5-6,17-19,21-22H,3-4,7-16,20H2,(H,39,44)/t22-/m1/s1
• InChIKey: JBUJYRDEAAEXPV-JOCHJYFZSA-N
• XLogP: 4.79
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The IUPAC name of N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide (CID 58744902) is N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide.

What is the SMILES notation for N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The canonical SMILES for N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.

What is the InChIKey of N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide?

The InChIKey is JBUJYRDEAAEXPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H36FN5O6/c38-27-17-25-33-36(34(27)42-12-7-22(20-42)39-32(44)8-11-40-9-3-4-10-40)49-31-18-24-23-5-1-2-6-29(23)48-30(24)19-28(31)43(33)21-26(35(25)45)37(46)41-13-15-47-16-14-41/h1-2,5-6,17-19,21-22H,3-4,7-16,20H2,(H,39,44)/t22-/m1/s1.

What are the key properties of N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide?

N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 665.72 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 58744902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).