(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

C26H34FNO5 — CID 44511688

IUPAC(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCCN(CC)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H32FNO.C2H2O4/c1-3-26(4-2)18-8-17-24(27)22-11-6-5-9-19(22)10-7-12-23(24)20-13-15-21(25)16-14-20;3-1(4)2(5)6/h5-6,9,11,13-16,23,27H,3-4,7-8,10,12,17-18H2,1-2H3;(H,3,4)(H,5,6)/t23-,24-;/m1./s1
InChIKeyXIEWNCTWKGDDMB-BNUOYOMZSA-N
MW459.56 g/mol
LogP4.41
Rot. Bonds7

About (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (PubChem CID 44511688) has the molecular formula C26H34FNO5 and a molecular weight of 459.56 g/mol. Its IUPAC name is (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.

Molecular Properties

Compound Name(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
PubChem CID44511688
Molecular FormulaC26H34FNO5
Molecular Weight459.56 g/mol
Exact Mass459.24
IUPAC Name(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCCN(CC)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H32FNO.C2H2O4/c1-3-26(4-2)18-8-17-24(27)22-11-6-5-9-19(22)10-7-12-23(24)20-13-15-21(25)16-14-20;3-1(4)2(5)6/h5-6,9,11,13-16,23,27H,3-4,7-8,10,12,17-18H2,1-2H3;(H,3,4)(H,5,6)/t23-,24-;/m1./s1
InChIKeyXIEWNCTWKGDDMB-BNUOYOMZSA-N
XLogP4.41
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The IUPAC name of (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (CID 44511688) is (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.
What is the SMILES notation for (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The canonical SMILES for (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is CCN(CC)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The InChIKey is XIEWNCTWKGDDMB-BNUOYOMZSA-N. The full InChI is InChI=1S/C24H32FNO.C2H2O4/c1-3-26(4-2)18-8-17-24(27)22-11-6-5-9-19(22)10-7-12-23(24)20-13-15-21(25)16-14-20;3-1(4)2(5)6/h5-6,9,11,13-16,23,27H,3-4,7-8,10,12,17-18H2,1-2H3;(H,3,4)(H,5,6)/t23-,24-;/m1./s1.
What are the key properties of (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
(5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid has a molecular weight of 459.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is sourced from PubChem (CID 44511688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).