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

C15H18FN3O2 — CID 62823448

IUPAC2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(F)c1
InChIInChI=1S/C15H18FN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21)
InChIKeyJVBKCSPTWDQHPH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.29
Rot. Bonds4

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

2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823448) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823448
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(F)c1
InChIInChI=1S/C15H18FN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21)
InChIKeyJVBKCSPTWDQHPH-UHFFFAOYSA-N
XLogP1.29
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357727
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 62823448) is 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is N#Cc1ccc(CN2CCCN(CC(=O)O)CC2)c(F)c1.
What is the InChIKey of 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is JVBKCSPTWDQHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-14-8-12(9-17)2-3-13(14)10-18-4-1-5-19(7-6-18)11-15(20)21/h2-3,8H,1,4-7,10-11H2,(H,20,21).
What are the key properties of 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).