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-(3-imidazol-1-ylpropylamino)propanamide

C39H38FN7O6 — CID 58744028

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-(3-imidazol-1-ylpropylamino)propanamide

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-(3-imidazol-1-ylpropylamino)propanamide (PubChem CID 58744028) has the molecular formula C39H38FN7O6 and a molecular weight of 719.77 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-(3-imidazol-1-ylpropylamino)propanamide.

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-(3-imidazol-1-ylpropylamino)propanamide
• PubChem CID: 58744028
• Molecular Formula: C39H38FN7O6
• Molecular Weight: 719.77 g/mol
• Exact Mass: 719.29
• 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-(3-imidazol-1-ylpropylamino)propanamide
• SMILES: O=C(CCNCCCn1ccnc1)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCOCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1
• InChI: InChI=1S/C39H38FN7O6/c40-29-18-27-35-38(36(29)46-12-7-24(21-46)43-34(48)6-9-41-8-3-11-44-13-10-42-23-44)53-33-19-26-25-4-1-2-5-31(25)52-32(26)20-30(33)47(35)22-28(37(27)49)39(50)45-14-16-51-17-15-45/h1-2,4-5,10,13,18-20,22-24,41H,3,6-9,11-12,14-17,21H2,(H,43,48)/t24-/m1/s1
• InChIKey: DJDOHYLAHSBGGJ-XMMPIXPASA-N
• XLogP: 4.57
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	4.57
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]-3-(3-imidazol-1-ylpropylamino)propanamide?

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-(3-imidazol-1-ylpropylamino)propanamide (CID 58744028) 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-(3-imidazol-1-ylpropylamino)propanamide.

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-(3-imidazol-1-ylpropylamino)propanamide?

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-(3-imidazol-1-ylpropylamino)propanamide is O=C(CCNCCCn1ccnc1)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-(3-imidazol-1-ylpropylamino)propanamide?

The InChIKey is DJDOHYLAHSBGGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C39H38FN7O6/c40-29-18-27-35-38(36(29)46-12-7-24(21-46)43-34(48)6-9-41-8-3-11-44-13-10-42-23-44)53-33-19-26-25-4-1-2-5-31(25)52-32(26)20-30(33)47(35)22-28(37(27)49)39(50)45-14-16-51-17-15-45/h1-2,4-5,10,13,18-20,22-24,41H,3,6-9,11-12,14-17,21H2,(H,43,48)/t24-/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-(3-imidazol-1-ylpropylamino)propanamide?

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-(3-imidazol-1-ylpropylamino)propanamide has a molecular weight of 719.77 g/mol, XLogP of 4.57, 10 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]-3-(3-imidazol-1-ylpropylamino)propanamide is sourced from PubChem (CID 58744028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).