4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

C14H18FNO5 — CID 117482161

IUPAC4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESCOc1c(F)cc2c(c1C(N)CCC(=O)O)OCCCO2
InChIInChI=1S/C14H18FNO5/c1-19-13-8(15)7-10-14(21-6-2-5-20-10)12(13)9(16)3-4-11(17)18/h7,9H,2-6,16H2,1H3,(H,17,18)
InChIKeyOIEGMQHEJHHTLO-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.86
Rot. Bonds5

About 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (PubChem CID 117482161) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
PubChem CID117482161
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESCOc1c(F)cc2c(c1C(N)CCC(=O)O)OCCCO2
InChIInChI=1S/C14H18FNO5/c1-19-13-8(15)7-10-14(21-6-2-5-20-10)12(13)9(16)3-4-11(17)18/h7,9H,2-6,16H2,1H3,(H,17,18)
InChIKeyOIEGMQHEJHHTLO-UHFFFAOYSA-N
XLogP1.86
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid with MolForge

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Related Compounds

2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984
3-amino-3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 84703771
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The IUPAC name of 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (CID 117482161) is 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is COc1c(F)cc2c(c1C(N)CCC(=O)O)OCCCO2.
What is the InChIKey of 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The InChIKey is OIEGMQHEJHHTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-19-13-8(15)7-10-14(21-6-2-5-20-10)12(13)9(16)3-4-11(17)18/h7,9H,2-6,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid has a molecular weight of 299.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is sourced from PubChem (CID 117482161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).