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]-2-(3-imidazol-1-ylpropylamino)acetamide

C38H36FN7O6 — CID 58744861

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]-2-(3-imidazol-1-ylpropylamino)acetamide

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]-2-(3-imidazol-1-ylpropylamino)acetamide (PubChem CID 58744861) has the molecular formula C38H36FN7O6 and a molecular weight of 705.75 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]-2-(3-imidazol-1-ylpropylamino)acetamide.

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]-2-(3-imidazol-1-ylpropylamino)acetamide
• PubChem CID: 58744861
• Molecular Formula: C38H36FN7O6
• Molecular Weight: 705.75 g/mol
• Exact Mass: 705.27
• 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]-2-(3-imidazol-1-ylpropylamino)acetamide
• SMILES: O=C(CNCCCn1ccnc1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
• InChI: InChI=1S/C38H36FN7O6/c39-28-16-26-34-37(35(28)45-10-6-23(20-45)42-33(47)19-40-7-3-9-43-11-8-41-22-43)52-32-17-25-24-4-1-2-5-30(24)51-31(25)18-29(32)46(34)21-27(36(26)48)38(49)44-12-14-50-15-13-44/h1-2,4-5,8,11,16-18,21-23,40H,3,6-7,9-10,12-15,19-20H2,(H,42,47)/t23-/m1/s1
• InChIKey: MJJCQSXAWOKFFP-HSZRJFAPSA-N
• XLogP: 4.18
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.75
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-2-(3-imidazol-1-ylpropylamino)acetamide?

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]-2-(3-imidazol-1-ylpropylamino)acetamide (CID 58744861) 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]-2-(3-imidazol-1-ylpropylamino)acetamide.

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]-2-(3-imidazol-1-ylpropylamino)acetamide?

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]-2-(3-imidazol-1-ylpropylamino)acetamide is O=C(CNCCCn1ccnc1)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]-2-(3-imidazol-1-ylpropylamino)acetamide?

The InChIKey is MJJCQSXAWOKFFP-HSZRJFAPSA-N. The full InChI is InChI=1S/C38H36FN7O6/c39-28-16-26-34-37(35(28)45-10-6-23(20-45)42-33(47)19-40-7-3-9-43-11-8-41-22-43)52-32-17-25-24-4-1-2-5-30(24)51-31(25)18-29(32)46(34)21-27(36(26)48)38(49)44-12-14-50-15-13-44/h1-2,4-5,8,11,16-18,21-23,40H,3,6-7,9-10,12-15,19-20H2,(H,42,47)/t23-/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]-2-(3-imidazol-1-ylpropylamino)acetamide?

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]-2-(3-imidazol-1-ylpropylamino)acetamide has a molecular weight of 705.75 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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]-2-(3-imidazol-1-ylpropylamino)acetamide is sourced from PubChem (CID 58744861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).