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

C28H36F2N4O5 — CID 58726475

IUPAC(3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O
InChIInChI=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/h5,7,9-11,15,21-23H,3-4,6,8,12-14,16-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,36)/b11-5+/t21-,22-,23+,28-/m0/s1
InChIKeyULSFAWYRPIEFIB-CGLKZGAGSA-N
MW546.62 g/mol
LogP1.89
Rot. Bonds9

About (3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726475) 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-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID58726475
Molecular FormulaC28H36F2N4O5
Molecular Weight546.62 g/mol
Exact Mass546.27
IUPAC Name(3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)CF)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O
InChIInChI=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/h5,7,9-11,15,21-23H,3-4,6,8,12-14,16-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,36)/b11-5+/t21-,22-,23+,28-/m0/s1
InChIKeyULSFAWYRPIEFIB-CGLKZGAGSA-N
XLogP1.89
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726475) is (3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-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/C=C/C(=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-[(E)-7-fluoro-6-oxohept-4-enyl]-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is ULSFAWYRPIEFIB-CGLKZGAGSA-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/h5,7,9-11,15,21-23H,3-4,6,8,12-14,16-17H2,1-2H3,(H,31,37)(H,32,39)(H,33,36)/b11-5+/t21-,22-,23+,28-/m0/s1.
What are the key properties of (3S,6S,9S,12R)-6-ethyl-9-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-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-[(E)-7-fluoro-6-oxohept-4-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 58726475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).