(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

C24H29F2NO5 — CID 66934100

IUPAC(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCN(C)CCC[C@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C22H27F2NO.C2H2O4/c1-25(2)14-6-13-22(26)19-9-4-3-7-16(19)8-5-10-20(22)18-12-11-17(23)15-21(18)24;3-1(4)2(5)6/h3-4,7,9,11-12,15,20,26H,5-6,8,10,13-14H2,1-2H3;(H,3,4)(H,5,6)/t20-,22+;/m1./s1
InChIKeyPEAZCEPQHKFEPE-LBPAWUGGSA-N
MW449.49 g/mol
LogP3.77
Rot. Bonds5

About (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (PubChem CID 66934100) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.

Molecular Properties

Compound Name(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
PubChem CID66934100
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCN(C)CCC[C@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C22H27F2NO.C2H2O4/c1-25(2)14-6-13-22(26)19-9-4-3-7-16(19)8-5-10-20(22)18-12-11-17(23)15-21(18)24;3-1(4)2(5)6/h3-4,7,9,11-12,15,20,26H,5-6,8,10,13-14H2,1-2H3;(H,3,4)(H,5,6)/t20-,22+;/m1./s1
InChIKeyPEAZCEPQHKFEPE-LBPAWUGGSA-N
XLogP3.77
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.77
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 (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The IUPAC name of (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (CID 66934100) is (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.
What is the SMILES notation for (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The canonical SMILES for (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is CN(C)CCC[C@]1(O)c2ccccc2CCC[C@@H]1c1ccc(F)cc1F.O=C(O)C(=O)O.
What is the InChIKey of (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The InChIKey is PEAZCEPQHKFEPE-LBPAWUGGSA-N. The full InChI is InChI=1S/C22H27F2NO.C2H2O4/c1-25(2)14-6-13-22(26)19-9-4-3-7-16(19)8-5-10-20(22)18-12-11-17(23)15-21(18)24;3-1(4)2(5)6/h3-4,7,9,11-12,15,20,26H,5-6,8,10,13-14H2,1-2H3;(H,3,4)(H,5,6)/t20-,22+;/m1./s1.
What are the key properties of (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
(5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid has a molecular weight of 449.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(2,4-difluorophenyl)-5-[3-(dimethylamino)propyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is sourced from PubChem (CID 66934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).