N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C33H35FN6O4 — CID 58816053

About N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 58816053) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• PubChem CID: 58816053
• Molecular Formula: C33H35FN6O4
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.27
• IUPAC Name: N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
• SMILES: O=C(NCCCN1C=NCC1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C33H35FN6O4/c34-26-19-24-30-32(29(26)36-7-3-10-38-13-15-43-16-14-38)44-28-18-23-6-2-1-5-22(23)17-27(28)40(30)20-25(31(24)41)33(42)37-8-4-11-39-12-9-35-21-39/h1-2,5-6,17-21,36H,3-4,7-16H2,(H,37,42)
• InChIKey: CTZQBRMMXISNRN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 100.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The IUPAC name of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 58816053) is N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

What is the SMILES notation for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The canonical SMILES for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is O=C(NCCCN1C=NCC1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

The InChIKey is CTZQBRMMXISNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c34-26-19-24-30-32(29(26)36-7-3-10-38-13-15-43-16-14-38)44-28-18-23-6-2-1-5-22(23)17-27(28)40(30)20-25(31(24)41)33(42)37-8-4-11-39-12-9-35-21-39/h1-2,5-6,17-21,36H,3-4,7-16H2,(H,37,42).

What are the key properties of N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?

N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 58816053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).