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

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

bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate (PubChem CID 139492252) has the molecular formula C40H52F2N2O4 and a molecular weight of 662.86 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] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name	bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate
PubChem CID	139492252
Molecular Formula	C40H52F2N2O4
Molecular Weight	662.86 g/mol
Exact Mass	662.39
IUPAC Name	bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate
SMILES	C[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)C4CCC(C(=O)Oc5cc(F)c6c(c5)[C@@]5(C)CCCCC[C@@H](C6)[C@@H]5N)CC4)cc31)[C@@H]2N
InChI	InChI=1S/C40H52F2N2O4/c1-39-15-7-3-5-9-25(35(39)43)17-29-31(39)19-27(21-33(29)41)47-37(45)23-11-13-24(14-12-23)38(46)48-28-20-32-30(34(42)22-28)18-26-10-6-4-8-16-40(32,2)36(26)44/h19-26,35-36H,3-18,43-44H2,1-2H3/t23?,24?,25-,26-,35-,36-,39+,40+/m0/s1
InChIKey	KQCRYBZGQOLPHD-MRKVOEPLSA-N
XLogP	7.72
TPSA	104.64 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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] cyclohexane-1,4-dicarboxylate?

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] cyclohexane-1,4-dicarboxylate (CID 139492252) is bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate.

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] cyclohexane-1,4-dicarboxylate?

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] cyclohexane-1,4-dicarboxylate is C[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)C4CCC(C(=O)Oc5cc(F)c6c(c5)[C@@]5(C)CCCCC[C@@H](C6)[C@@H]5N)CC4)cc31)[C@@H]2N.

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] cyclohexane-1,4-dicarboxylate?

The InChIKey is KQCRYBZGQOLPHD-MRKVOEPLSA-N. The full InChI is InChI=1S/C40H52F2N2O4/c1-39-15-7-3-5-9-25(35(39)43)17-29-31(39)19-27(21-33(29)41)47-37(45)23-11-13-24(14-12-23)38(46)48-28-20-32-30(34(42)22-28)18-26-10-6-4-8-16-40(32,2)36(26)44/h19-26,35-36H,3-18,43-44H2,1-2H3/t23?,24?,25-,26-,35-,36-,39+,40+/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] cyclohexane-1,4-dicarboxylate?

bis[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 662.86 g/mol, XLogP of 7.72, 4 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] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139492252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).