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

C14H16ClFN2O3 — CID 62823558

IUPAC2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-2-3-11(12(16)8-10)14(21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H,19,20)
InChIKeyCYWXNDSLPPZEKQ-UHFFFAOYSA-N
MW314.74 g/mol
LogP1.71
Rot. Bonds3

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

2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823558) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823558
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-2-3-11(12(16)8-10)14(21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H,19,20)
InChIKeyCYWXNDSLPPZEKQ-UHFFFAOYSA-N
XLogP1.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.71
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-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91776249
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
N-butyl-2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 35359411
N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 47017216
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62823558) is 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CYWXNDSLPPZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-10-2-3-11(12(16)8-10)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-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 314.74 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).