2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid

C16H20N2O4 — CID 95550779

IUPAC2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCCN(C(=O)c2cccc3c2OCC3)C1
InChIInChI=1S/C16H20N2O4/c19-14(20)8-11-9-17-5-6-18(10-11)16(21)13-3-1-2-12-4-7-22-15(12)13/h1-3,11,17H,4-10H2,(H,19,20)/t11-/m0/s1
InChIKeyWUDHCSWCMWQUAL-NSHDSACASA-N
MW304.35 g/mol
LogP0.76
Rot. Bonds3

About 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid

2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid (PubChem CID 95550779) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid
PubChem CID95550779
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)C[C@H]1CNCCN(C(=O)c2cccc3c2OCC3)C1
InChIInChI=1S/C16H20N2O4/c19-14(20)8-11-9-17-5-6-18(10-11)16(21)13-3-1-2-12-4-7-22-15(12)13/h1-3,11,17H,4-10H2,(H,19,20)/t11-/m0/s1
InChIKeyWUDHCSWCMWQUAL-NSHDSACASA-N
XLogP0.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid with MolForge

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Related Compounds

2,3-dihydro-1-benzofuran-7-yl(piperazin-1-yl)methanone
CID 83895167
(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949489
(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122453
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-(azetidin-3-yl)-1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 114747936
2,9-diazaspiro[4.5]decan-2-yl(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 56750707
2-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]-1,4-diazepan-6-yl]acetic acid
CID 56880040
2,3-dihydro-1-benzofuran-7-yl-(4-methylpyrrolidin-3-yl)methanone
CID 114747881
3,4-dihydro-2H-1,4-benzoxazin-8-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114797522
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 95209404
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154887102
1-(2,3-dihydro-1-benzofuran-7-yl)-2-methylsulfanylethanone
CID 114744072

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid (CID 95550779) is 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid is O=C(O)C[C@H]1CNCCN(C(=O)c2cccc3c2OCC3)C1.
What is the InChIKey of 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid?
The InChIKey is WUDHCSWCMWQUAL-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14(20)8-11-9-17-5-6-18(10-11)16(21)13-3-1-2-12-4-7-22-15(12)13/h1-3,11,17H,4-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid?
2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid has a molecular weight of 304.35 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 95550779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).