2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid

C17H22ClNO4 — CID 129489197

IUPAC2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H22ClNO4/c18-14-8-13(9-15-17(14)23-7-6-22-15)11-19-4-1-2-12(3-5-19)10-16(20)21/h8-9,12H,1-7,10-11H2,(H,20,21)/t12-/m1/s1
InChIKeyHLLYNKFSUXKSDK-GFCCVEGCSA-N
MW339.82 g/mol
LogP3.19
Rot. Bonds4

About 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid

2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid (PubChem CID 129489197) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
PubChem CID129489197
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H22ClNO4/c18-14-8-13(9-15-17(14)23-7-6-22-15)11-19-4-1-2-12(3-5-19)10-16(20)21/h8-9,12H,1-7,10-11H2,(H,20,21)/t12-/m1/s1
InChIKeyHLLYNKFSUXKSDK-GFCCVEGCSA-N
XLogP3.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112829415
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264201
2-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683956

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid (CID 129489197) is 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid is O=C(O)C[C@@H]1CCCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid?
The InChIKey is HLLYNKFSUXKSDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22ClNO4/c18-14-8-13(9-15-17(14)23-7-6-22-15)11-19-4-1-2-12(3-5-19)10-16(20)21/h8-9,12H,1-7,10-11H2,(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid?
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid has a molecular weight of 339.82 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129489197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).