2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid

C14H16F2N2O3 — CID 62823379

IUPAC2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N2O3/c15-11-3-2-10(8-12(11)16)14(21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H,19,20)
InChIKeyYRHBVABXEPBYPE-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.20
Rot. Bonds3

About 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823379) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823379
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N2O3/c15-11-3-2-10(8-12(11)16)14(21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H,19,20)
InChIKeyYRHBVABXEPBYPE-UHFFFAOYSA-N
XLogP1.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62823379) is 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YRHBVABXEPBYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-11-3-2-10(8-12(11)16)14(21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H,19,20).
What are the key properties of 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).