2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid

C16H23FN2O4 — CID 95561350

IUPAC2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
SMILESCOc1cc(F)c(CN2CCNC[C@H](CC(=O)O)C2)cc1OC
InChIInChI=1S/C16H23FN2O4/c1-22-14-6-12(13(17)7-15(14)23-2)10-19-4-3-18-8-11(9-19)5-16(20)21/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyWWCVJSYBRGJBFF-NSHDSACASA-N
MW326.37 g/mol
LogP1.34
Rot. Bonds6

About 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid

2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid (PubChem CID 95561350) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
PubChem CID95561350
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
SMILESCOc1cc(F)c(CN2CCNC[C@H](CC(=O)O)C2)cc1OC
InChIInChI=1S/C16H23FN2O4/c1-22-14-6-12(13(17)7-15(14)23-2)10-19-4-3-18-8-11(9-19)5-16(20)21/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyWWCVJSYBRGJBFF-NSHDSACASA-N
XLogP1.34
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid with MolForge

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Related Compounds

3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607681
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 114058142
4-(2-fluoro-4,5-dimethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922731
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine
CID 74237175
1-[(4-fluoro-2-methoxy-5-methylphenyl)methyl]piperazine
CID 117349508
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid (CID 95561350) is 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid is COc1cc(F)c(CN2CCNC[C@H](CC(=O)O)C2)cc1OC.
What is the InChIKey of 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid?
The InChIKey is WWCVJSYBRGJBFF-NSHDSACASA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-22-14-6-12(13(17)7-15(14)23-2)10-19-4-3-18-8-11(9-19)5-16(20)21/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid?
2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid has a molecular weight of 326.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 95561350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).