bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

C38H50F2N2O4 — CID 139492233

IUPACbis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)CCCCC(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C38H50F2N2O4/c1-37-15-9-3-5-11-23(35(37)41)17-27-29(37)19-25(21-31(27)39)45-33(43)13-7-8-14-34(44)46-26-20-30-28(32(40)22-26)18-24-12-6-4-10-16-38(30,2)36(24)42/h19-24,35-36H,3-18,41-42H2,1-2H3/t23-,24-,35-,36?,37+,38+/m0/s1
InChIKeyDNTNVQNFNYBXGV-PNVQQBJRSA-N
MW636.82 g/mol
LogP7.48
Rot. Bonds7

About bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (PubChem CID 139492233) has the molecular formula C38H50F2N2O4 and a molecular weight of 636.82 g/mol. Its IUPAC name is bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate.

Molecular Properties

Compound Namebis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
PubChem CID139492233
Molecular FormulaC38H50F2N2O4
Molecular Weight636.82 g/mol
Exact Mass636.37
IUPAC Namebis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)CCCCC(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C38H50F2N2O4/c1-37-15-9-3-5-11-23(35(37)41)17-27-29(37)19-25(21-31(27)39)45-33(43)13-7-8-14-34(44)46-26-20-30-28(32(40)22-26)18-24-12-6-4-10-16-38(30,2)36(24)42/h19-24,35-36H,3-18,41-42H2,1-2H3/t23-,24-,35-,36?,37+,38+/m0/s1
InChIKeyDNTNVQNFNYBXGV-PNVQQBJRSA-N
XLogP7.48
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The IUPAC name of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (CID 139492233) is bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate.
What is the SMILES notation for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The canonical SMILES for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is C[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)CCCCC(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N.
What is the InChIKey of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The InChIKey is DNTNVQNFNYBXGV-PNVQQBJRSA-N. The full InChI is InChI=1S/C38H50F2N2O4/c1-37-15-9-3-5-11-23(35(37)41)17-27-29(37)19-25(21-31(27)39)45-33(43)13-7-8-14-34(44)46-26-20-30-28(32(40)22-26)18-24-12-6-4-10-16-38(30,2)36(24)42/h19-24,35-36H,3-18,41-42H2,1-2H3/t23-,24-,35-,36?,37+,38+/m0/s1.
What are the key properties of bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate has a molecular weight of 636.82 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is sourced from PubChem (CID 139492233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).