1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol

C22H28ClFN2O2 — CID 4254699

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H28ClFN2O2/c1-17-6-2-3-9-22(17)28-16-18(27)14-25-10-5-11-26(13-12-25)15-19-20(23)7-4-8-21(19)24/h2-4,6-9,18,27H,5,10-16H2,1H3
InChIKeyJHPOUNDRYLHHMB-UHFFFAOYSA-N
MW406.93 g/mol
LogP3.74
Rot. Bonds7

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol

1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 4254699) has the molecular formula C22H28ClFN2O2 and a molecular weight of 406.93 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID4254699
Molecular FormulaC22H28ClFN2O2
Molecular Weight406.93 g/mol
Exact Mass406.18
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN1CCCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H28ClFN2O2/c1-17-6-2-3-9-22(17)28-16-18(27)14-25-10-5-11-26(13-12-25)15-19-20(23)7-4-8-21(19)24/h2-4,6-9,18,27H,5,10-16H2,1H3
InChIKeyJHPOUNDRYLHHMB-UHFFFAOYSA-N
XLogP3.74
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 66551959
(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 7189282
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3701376
1-(2,3-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 16798655
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
CID 46863854
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 1351068
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 4254699) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN1CCCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is JHPOUNDRYLHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O2/c1-17-6-2-3-9-22(17)28-16-18(27)14-25-10-5-11-26(13-12-25)15-19-20(23)7-4-8-21(19)24/h2-4,6-9,18,27H,5,10-16H2,1H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol?
1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 406.93 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 4254699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).