(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

C24H30Cl2FNO — CID 21061232

IUPAC(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCc1cccc2c1CC[C@H](CN1CCCCC1c1c(F)cccc1Cl)C[C@@H]2O.Cl
InChIInChI=1S/C24H29ClFNO.ClH/c1-16-6-4-7-19-18(16)12-11-17(14-23(19)28)15-27-13-3-2-10-22(27)24-20(25)8-5-9-21(24)26;/h4-9,17,22-23,28H,2-3,10-15H2,1H3;1H/t17-,22?,23-;/m0./s1
InChIKeyZEGQQRFRAATTST-GEFAYXIMSA-N
MW438.41 g/mol
LogP6.42
Rot. Bonds3

About (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride

(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (PubChem CID 21061232) has the molecular formula C24H30Cl2FNO and a molecular weight of 438.41 g/mol. Its IUPAC name is (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.

Molecular Properties

Compound Name(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
PubChem CID21061232
Molecular FormulaC24H30Cl2FNO
Molecular Weight438.41 g/mol
Exact Mass437.17
IUPAC Name(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
SMILESCc1cccc2c1CC[C@H](CN1CCCCC1c1c(F)cccc1Cl)C[C@@H]2O.Cl
InChIInChI=1S/C24H29ClFNO.ClH/c1-16-6-4-7-19-18(16)12-11-17(14-23(19)28)15-27-13-3-2-10-22(27)24-20(25)8-5-9-21(24)26;/h4-9,17,22-23,28H,2-3,10-15H2,1H3;1H/t17-,22?,23-;/m0./s1
InChIKeyZEGQQRFRAATTST-GEFAYXIMSA-N
XLogP6.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The IUPAC name of (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride (CID 21061232) is (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride.
What is the SMILES notation for (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The canonical SMILES for (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is Cc1cccc2c1CC[C@H](CN1CCCCC1c1c(F)cccc1Cl)C[C@@H]2O.Cl.
What is the InChIKey of (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
The InChIKey is ZEGQQRFRAATTST-GEFAYXIMSA-N. The full InChI is InChI=1S/C24H29ClFNO.ClH/c1-16-6-4-7-19-18(16)12-11-17(14-23(19)28)15-27-13-3-2-10-22(27)24-20(25)8-5-9-21(24)26;/h4-9,17,22-23,28H,2-3,10-15H2,1H3;1H/t17-,22?,23-;/m0./s1.
What are the key properties of (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride?
(5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride has a molecular weight of 438.41 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-[[2-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride is sourced from PubChem (CID 21061232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).