2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid

C14H16FN3O2 — CID 63672554

IUPAC2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1cc(F)ccc1N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H16FN3O2/c15-12-2-3-13(11(8-12)9-16)18-5-1-4-17(6-7-18)10-14(19)20/h2-3,8H,1,4-7,10H2,(H,19,20)
InChIKeyAEZVNYQLBNSDNI-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.29
Rot. Bonds3

About 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 63672554) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID63672554
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1cc(F)ccc1N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H16FN3O2/c15-12-2-3-13(11(8-12)9-16)18-5-1-4-17(6-7-18)10-14(19)20/h2-3,8H,1,4-7,10H2,(H,19,20)
InChIKeyAEZVNYQLBNSDNI-UHFFFAOYSA-N
XLogP1.29
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
2-[4-(2-cyano-4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 71871275
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60510944
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824669
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63674101

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid (CID 63672554) is 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid is N#Cc1cc(F)ccc1N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is AEZVNYQLBNSDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-12-2-3-13(11(8-12)9-16)18-5-1-4-17(6-7-18)10-14(19)20/h2-3,8H,1,4-7,10H2,(H,19,20).
What are the key properties of 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 277.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63672554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).