1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol

C23H31FN2O3 — CID 134033696

IUPAC1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESCOc1ccc(CN2CCCN(CC(O)COCc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O3/c1-28-22-9-7-19(8-10-22)15-25-11-4-12-26(14-13-25)16-21(27)18-29-17-20-5-2-3-6-23(20)24/h2-3,5-10,21,27H,4,11-18H2,1H3
InChIKeyKLKKKCTWIXYDLT-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.92
Rot. Bonds9

About 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol

1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 134033696) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID134033696
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
SMILESCOc1ccc(CN2CCCN(CC(O)COCc3ccccc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O3/c1-28-22-9-7-19(8-10-22)15-25-11-4-12-26(14-13-25)16-21(27)18-29-17-20-5-2-3-6-23(20)24/h2-3,5-10,21,27H,4,11-18H2,1H3
InChIKeyKLKKKCTWIXYDLT-UHFFFAOYSA-N
XLogP2.92
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55572387
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
(2R)-1-[(2-fluorophenyl)methoxy]-3-(4-methylsulfonylpiperazin-1-yl)propan-2-ol
CID 32973607
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111102960
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217435
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol (CID 134033696) is 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol is COc1ccc(CN2CCCN(CC(O)COCc3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is KLKKKCTWIXYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-28-22-9-7-19(8-10-22)15-25-11-4-12-26(14-13-25)16-21(27)18-29-17-20-5-2-3-6-23(20)24/h2-3,5-10,21,27H,4,11-18H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol?
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 402.51 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 134033696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).