1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

C18H25FN2O3 — CID 74231187

IUPAC1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(F)cc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H25FN2O3/c19-16-3-1-14(2-4-16)11-20-7-8-21(13-15(12-20)18(22)23)17-5-9-24-10-6-17/h1-4,15,17H,5-13H2,(H,22,23)
InChIKeyJQOTWTLXAOIDKG-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.82
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (PubChem CID 74231187) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
PubChem CID74231187
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(F)cc2)CCN(C2CCOCC2)C1
InChIInChI=1S/C18H25FN2O3/c19-16-3-1-14(2-4-16)11-20-7-8-21(13-15(12-20)18(22)23)17-5-9-24-10-6-17/h1-4,15,17H,5-13H2,(H,22,23)
InChIKeyJQOTWTLXAOIDKG-UHFFFAOYSA-N
XLogP1.82
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 53559965
11-[(3,4-Difluorophenyl)methyl]-7-ethyl-3-oxa-7,11-diazaspiro[5.6]dodecan-8-one
CID 124075371
Ethyl 1-[1-(3-fluorobenzyl)-7-oxo-4-azepanyl]-3-piperidinecarboxylate
CID 45931504
3-[4-(4-Fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]propanoic acid
CID 56866158
1-(3-Ethoxypropanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one
CID 56886865
Ethyl 5-acetyl-2-(4-fluorobenzyl)-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylate
CID 57634640
methyl (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 58253659
methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 70641792
Ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate
CID 174680580
3-[4-(2-Fluorobenzyl)piperazin-1-yl]propanoic acid
CID 43397027
3-[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522469
3-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522488

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (CID 74231187) is 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is O=C(O)C1CN(Cc2ccc(F)cc2)CCN(C2CCOCC2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is JQOTWTLXAOIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c19-16-3-1-14(2-4-16)11-20-7-8-21(13-15(12-20)18(22)23)17-5-9-24-10-6-17/h1-4,15,17H,5-13H2,(H,22,23).
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74231187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).