[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone

C21H22N2O3 — CID 124964397

IUPAC[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C21H22N2O3/c1-15-18(5-3-8-22-15)21(24)23-9-11-25-14-16(13-23)12-17-4-2-6-20-19(17)7-10-26-20/h2-8,10,16H,9,11-14H2,1H3/t16-/m0/s1
InChIKeyHXHKMQFNTJMARY-INIZCTEOSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds3

About [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone

[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 124964397) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID124964397
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1
InChIInChI=1S/C21H22N2O3/c1-15-18(5-3-8-22-15)21(24)23-9-11-25-14-16(13-23)12-17-4-2-6-20-19(17)7-10-26-20/h2-8,10,16H,9,11-14H2,1H3/t16-/m0/s1
InChIKeyHXHKMQFNTJMARY-INIZCTEOSA-N
XLogP3.47
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124949194
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 125012229
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 129456252
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125018974
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
[6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773225
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
6-(1-benzofuran-4-ylmethyl)-4-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
CID 110132099
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone (CID 124964397) is [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CCOC[C@@H](Cc2cccc3occc23)C1.
What is the InChIKey of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is HXHKMQFNTJMARY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-18(5-3-8-22-15)21(24)23-9-11-25-14-16(13-23)12-17-4-2-6-20-19(17)7-10-26-20/h2-8,10,16H,9,11-14H2,1H3/t16-/m0/s1.
What are the key properties of [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone?
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 124964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).