N-[4-(diaminomethylideneamino)butyl]-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

C32H36FN7O4 — CID 58744364

About N-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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 58744364) has the molecular formula C32H36FN7O4 and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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: 58744364
• Molecular Formula: C32H36FN7O4
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[4-(diaminomethylideneamino)butyl]-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: NC(N)=NCCCCNC(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C32H36FN7O4/c33-24-18-22-28-30(27(24)36-10-5-11-39-12-14-43-15-13-39)44-26-17-21-7-2-1-6-20(21)16-25(26)40(28)19-23(29(22)41)31(42)37-8-3-4-9-38-32(34)35/h1-2,6-7,16-19,36H,3-5,8-15H2,(H,37,42)(H4,34,35,38)
• InChIKey: GOJVLAXFNRGLSR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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 58744364) is N-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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 NC(N)=NCCCCNC(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-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 GOJVLAXFNRGLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O4/c33-24-18-22-28-30(27(24)36-10-5-11-39-12-14-43-15-13-39)44-26-17-21-7-2-1-6-20(21)16-25(26)40(28)19-23(29(22)41)31(42)37-8-3-4-9-38-32(34)35/h1-2,6-7,16-19,36H,3-5,8-15H2,(H,37,42)(H4,34,35,38).

What are the key properties of N-[4-(diaminomethylideneamino)butyl]-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-[4-(diaminomethylideneamino)butyl]-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 601.68 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diaminomethylideneamino)butyl]-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 58744364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).