[(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C27H36FN3O7 — CID 143693739

About [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 143693739) has the molecular formula C27H36FN3O7 and a molecular weight of 533.60 g/mol. Its IUPAC name is [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 143693739
• Molecular Formula: C27H36FN3O7
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.25
• IUPAC Name: [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(CCCCC(O)C/C=C(\C)C1OC(N)=O)C2=O
• InChI: InChI=1S/C27H36FN3O7/c1-16-11-12-18(32)8-4-5-9-19-23(30-14-13-28)21(33)15-20(24(19)34)31-26(35)17(2)7-6-10-22(37-3)25(16)38-27(29)36/h6-7,10-11,15,18,22,25,30,32H,4-5,8-9,12-14H2,1-3H3,(H2,29,36)(H,31,35)/b10-6-,16-11+,17-7+
• InChIKey: GTWQOTBWVQPGRS-PLBSCXHASA-N
• XLogP: 2.20
• TPSA: 157.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 143693739) is [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCF)=C(CCCCC(O)C/C=C(\C)C1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is GTWQOTBWVQPGRS-PLBSCXHASA-N. The full InChI is InChI=1S/C27H36FN3O7/c1-16-11-12-18(32)8-4-5-9-19-23(30-14-13-28)21(33)15-20(24(19)34)31-26(35)17(2)7-6-10-22(37-3)25(16)38-27(29)36/h6-7,10-11,15,18,22,25,30,32H,4-5,8-9,12-14H2,1-3H3,(H2,29,36)(H,31,35)/b10-6-,16-11+,17-7+.

What are the key properties of [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 533.60 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-19-(2-fluoroethylamino)-13-hydroxy-8-methoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 143693739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).