1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

C19H24FN3O — CID 77092564

IUPAC1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C19H24FN3O/c1-2-24-19-9-4-16(14-21-19)15-22-10-3-11-23(13-12-22)18-7-5-17(20)6-8-18/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyJFFAQNFHJWZHFU-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.33
Rot. Bonds5

About 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane

1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane (PubChem CID 77092564) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
PubChem CID77092564
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C19H24FN3O/c1-2-24-19-9-4-16(14-21-19)15-22-10-3-11-23(13-12-22)18-7-5-17(20)6-8-18/h4-9,14H,2-3,10-13,15H2,1H3
InChIKeyJFFAQNFHJWZHFU-UHFFFAOYSA-N
XLogP3.33
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-[(6-ethoxy-3-pyridinyl)methyl]-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 174609667
1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine
CID 138603801
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
2-ethoxy-5-[[(2R)-2-(4-fluorophenyl)azetidin-1-yl]methyl]pyridine
CID 99936278
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015623
N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
CID 56901818
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
CID 70729491
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
2-[4-[(6-ethoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carboxamide
CID 50968294

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane?
The IUPAC name of 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane (CID 77092564) is 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane?
The canonical SMILES for 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane is CCOc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane?
The InChIKey is JFFAQNFHJWZHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-2-24-19-9-4-16(14-21-19)15-22-10-3-11-23(13-12-22)18-7-5-17(20)6-8-18/h4-9,14H,2-3,10-13,15H2,1H3.
What are the key properties of 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane?
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane has a molecular weight of 329.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane is sourced from PubChem (CID 77092564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).