[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone

C20H22N2O2 — CID 95570301

IUPAC[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2O1)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C20H22N2O2/c23-20(19-14-16-6-3-4-8-18(16)24-19)22-13-5-1-2-7-17(22)15-9-11-21-12-10-15/h3-4,6,8-12,17,19H,1-2,5,7,13-14H2/t17-,19-/m0/s1
InChIKeyQTEBCRKIHMKIFT-HKUYNNGSSA-N
MW322.41 g/mol
LogP3.53
Rot. Bonds2

About [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone (PubChem CID 95570301) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
PubChem CID95570301
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESO=C([C@@H]1Cc2ccccc2O1)N1CCCCC[C@H]1c1ccncc1
InChIInChI=1S/C20H22N2O2/c23-20(19-14-16-6-3-4-8-18(16)24-19)22-13-5-1-2-7-17(22)15-9-11-21-12-10-15/h3-4,6,8-12,17,19H,1-2,5,7,13-14H2/t17-,19-/m0/s1
InChIKeyQTEBCRKIHMKIFT-HKUYNNGSSA-N
XLogP3.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 36671807
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9461678
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87007306
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 94819696
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978348
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069164
3-amino-N-[[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578197
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 97352110
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364197
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone?
The IUPAC name of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone (CID 95570301) is [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone?
The canonical SMILES for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone is O=C([C@@H]1Cc2ccccc2O1)N1CCCCC[C@H]1c1ccncc1.
What is the InChIKey of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone?
The InChIKey is QTEBCRKIHMKIFT-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20(19-14-16-6-3-4-8-18(16)24-19)22-13-5-1-2-7-17(22)15-9-11-21-12-10-15/h3-4,6,8-12,17,19H,1-2,5,7,13-14H2/t17-,19-/m0/s1.
What are the key properties of [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone?
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone has a molecular weight of 322.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 95570301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).