(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C28H36F2N4O5 — CID 91255473

About (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 91255473) has the molecular formula C28H36F2N4O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 91255473
• Molecular Formula: C28H36F2N4O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.27
• IUPAC Name: (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O
• InChI: InChI=1S/C28H36F2N4O5/c1-3-28(2)27(39)32-22(16-18-9-7-10-19(30)15-18)26(38)34-14-8-13-23(34)25(37)31-21(24(36)33-28)12-6-4-5-11-20(35)17-29/h4-5,7,9-10,15,21-23H,3,6,8,11-14,16-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,36)/t21-,22-,23+,28-/m0/s1
• InChIKey: FYEKTBXWCIMYIS-QKFCCHLXSA-N
• XLogP: 1.89
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 91255473) is (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCC=CCC(=O)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is FYEKTBXWCIMYIS-QKFCCHLXSA-N. The full InChI is InChI=1S/C28H36F2N4O5/c1-3-28(2)27(39)32-22(16-18-9-7-10-19(30)15-18)26(38)34-14-8-13-23(34)25(37)31-21(24(36)33-28)12-6-4-5-11-20(35)17-29/h4-5,7,9-10,15,21-23H,3,6,8,11-14,16-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,36)/t21-,22-,23+,28-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 546.62 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-6-ethyl-9-(7-fluoro-6-oxohept-3-enyl)-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 91255473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).