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

C14H17FN2O3 — CID 62824800

IUPAC2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O3/c15-12-4-2-11(3-5-12)14(20)17-7-1-6-16(8-9-17)10-13(18)19/h2-5H,1,6-10H2,(H,18,19)
InChIKeySNUNMHMIQLQSPY-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.06
Rot. Bonds3

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

2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824800) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824800
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O3/c15-12-4-2-11(3-5-12)14(20)17-7-1-6-16(8-9-17)10-13(18)19/h2-5H,1,6-10H2,(H,18,19)
InChIKeySNUNMHMIQLQSPY-UHFFFAOYSA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
(4-fluorophenyl)-[4-(2-methylprop-2-enyl)piperazin-1-yl]methanone
CID 47002075
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62824800) is 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is SNUNMHMIQLQSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-4-2-11(3-5-12)14(20)17-7-1-6-16(8-9-17)10-13(18)19/h2-5H,1,6-10H2,(H,18,19).
What are the key properties of 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 280.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).