1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone

C16H20N2O3 — CID 97025066

IUPAC1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2COc3ccccc32)CC1
InChIInChI=1S/C16H20N2O3/c1-12(19)17-7-4-8-18(10-9-17)16(20)14-11-21-15-6-3-2-5-13(14)15/h2-3,5-6,14H,4,7-11H2,1H3/t14-/m1/s1
InChIKeyRHRVCXAHLIIGFK-CQSZACIVSA-N
MW288.35 g/mol
LogP1.24
Rot. Bonds1

About 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 97025066) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID97025066
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)[C@@H]2COc3ccccc32)CC1
InChIInChI=1S/C16H20N2O3/c1-12(19)17-7-4-8-18(10-9-17)16(20)14-11-21-15-6-3-2-5-13(14)15/h2-3,5-6,14H,4,7-11H2,1H3/t14-/m1/s1
InChIKeyRHRVCXAHLIIGFK-CQSZACIVSA-N
XLogP1.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 97025066) is 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)[C@@H]2COc3ccccc32)CC1.
What is the InChIKey of 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RHRVCXAHLIIGFK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(19)17-7-4-8-18(10-9-17)16(20)14-11-21-15-6-3-2-5-13(14)15/h2-3,5-6,14H,4,7-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 288.35 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97025066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).