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

C22H28FNO — CID 66934090

IUPAC(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCN(C)CCC[C@]1(O)c2ccccc2CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H28FNO/c1-24(2)16-6-15-22(25)20-9-4-3-7-17(20)8-5-10-21(22)18-11-13-19(23)14-12-18/h3-4,7,9,11-14,21,25H,5-6,8,10,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyZZHDXBSPQHRBBN-VXKWHMMOSA-N
MW341.47 g/mol
LogP4.48
Rot. Bonds5

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

(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 66934090) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID66934090
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCN(C)CCC[C@]1(O)c2ccccc2CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H28FNO/c1-24(2)16-6-15-22(25)20-9-4-3-7-17(20)8-5-10-21(22)18-11-13-19(23)14-12-18/h3-4,7,9,11-14,21,25H,5-6,8,10,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyZZHDXBSPQHRBBN-VXKWHMMOSA-N
XLogP4.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 66934090) is (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is CN(C)CCC[C@]1(O)c2ccccc2CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is ZZHDXBSPQHRBBN-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H28FNO/c1-24(2)16-6-15-22(25)20-9-4-3-7-17(20)8-5-10-21(22)18-11-13-19(23)14-12-18/h3-4,7,9,11-14,21,25H,5-6,8,10,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol?
(5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 341.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[3-(dimethylamino)propyl]-6-(4-fluorophenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 66934090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).