15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

C31H20FN5O6 — CID 58744487

About 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one

15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (PubChem CID 58744487) has the molecular formula C31H20FN5O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.

Molecular Properties

• Compound Name: 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
• PubChem CID: 58744487
• Molecular Formula: C31H20FN5O6
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.14
• IUPAC Name: 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
• SMILES: O=C(c1cn2c3c(c(-n4cnc5cc([N+](=O)[O-])ccc54)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2)N1CCOCC1
• InChI: InChI=1S/C31H20FN5O6/c32-22-14-20-27-30(28(22)36-16-33-23-13-18(37(40)41)6-7-24(23)36)43-25-8-5-17-3-1-2-4-19(17)26(25)35(27)15-21(29(20)38)31(39)34-9-11-42-12-10-34/h1-8,13-16H,9-12H2
• InChIKey: FFGLZNKAZVNMDI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 121.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The IUPAC name of 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one (CID 58744487) is 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one.

What is the SMILES notation for 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The canonical SMILES for 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is O=C(c1cn2c3c(c(-n4cnc5cc([N+](=O)[O-])ccc54)c(F)cc3c1=O)Oc1ccc3ccccc3c1-2)N1CCOCC1.

What is the InChIKey of 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

The InChIKey is FFGLZNKAZVNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20FN5O6/c32-22-14-20-27-30(28(22)36-16-33-23-13-18(37(40)41)6-7-24(23)36)43-25-8-5-17-3-1-2-4-19(17)26(25)35(27)15-21(29(20)38)31(39)34-9-11-42-12-10-34/h1-8,13-16H,9-12H2.

What are the key properties of 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one?

15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one has a molecular weight of 577.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15-fluoro-19-(morpholine-4-carbonyl)-14-(5-nitrobenzimidazol-1-yl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).