6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane

C19H23N3O2 — CID 110111798

IUPAC6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
SMILESCn1nccc1CN1CCOCC(Cc2ccc3ccoc3c2)C1
InChIInChI=1S/C19H23N3O2/c1-21-18(4-6-20-21)13-22-7-9-23-14-16(12-22)10-15-2-3-17-5-8-24-19(17)11-15/h2-6,8,11,16H,7,9-10,12-14H2,1H3
InChIKeySCIUYXPWRHWWBP-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.86
Rot. Bonds4

About 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane

6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane (PubChem CID 110111798) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
PubChem CID110111798
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
SMILESCn1nccc1CN1CCOCC(Cc2ccc3ccoc3c2)C1
InChIInChI=1S/C19H23N3O2/c1-21-18(4-6-20-21)13-22-7-9-23-14-16(12-22)10-15-2-3-17-5-8-24-19(17)11-15/h2-6,8,11,16H,7,9-10,12-14H2,1H3
InChIKeySCIUYXPWRHWWBP-UHFFFAOYSA-N
XLogP2.86
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
5-[[(6S)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 95842649
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
CID 125019193
N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
CID 129454398
(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane
CID 125004707
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 124980117

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane?
The IUPAC name of 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane (CID 110111798) is 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane is Cn1nccc1CN1CCOCC(Cc2ccc3ccoc3c2)C1.
What is the InChIKey of 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane?
The InChIKey is SCIUYXPWRHWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-18(4-6-20-21)13-22-7-9-23-14-16(12-22)10-15-2-3-17-5-8-24-19(17)11-15/h2-6,8,11,16H,7,9-10,12-14H2,1H3.
What are the key properties of 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane?
6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane has a molecular weight of 325.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 110111798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).