2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone

C20H26N2O2 — CID 124959943

IUPAC2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCn1ccc2cc(C[C@H]3COCCN(C(=O)CC4CC4)C3)ccc21
InChIInChI=1S/C20H26N2O2/c1-21-7-6-18-11-16(4-5-19(18)21)10-17-13-22(8-9-24-14-17)20(23)12-15-2-3-15/h4-7,11,15,17H,2-3,8-10,12-14H2,1H3/t17-/m1/s1
InChIKeyGQZJWNSJDPIJLJ-QGZVFWFLSA-N
MW326.44 g/mol
LogP3.00
Rot. Bonds4

About 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone

2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone (PubChem CID 124959943) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
PubChem CID124959943
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCn1ccc2cc(C[C@H]3COCCN(C(=O)CC4CC4)C3)ccc21
InChIInChI=1S/C20H26N2O2/c1-21-7-6-18-11-16(4-5-19(18)21)10-17-13-22(8-9-24-14-17)20(23)12-15-2-3-15/h4-7,11,15,17H,2-3,8-10,12-14H2,1H3/t17-/m1/s1
InChIKeyGQZJWNSJDPIJLJ-QGZVFWFLSA-N
XLogP3.00
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone (CID 124959943) is 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone is Cn1ccc2cc(C[C@H]3COCCN(C(=O)CC4CC4)C3)ccc21.
What is the InChIKey of 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is GQZJWNSJDPIJLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-21-7-6-18-11-16(4-5-19(18)21)10-17-13-22(8-9-24-14-17)20(23)12-15-2-3-15/h4-7,11,15,17H,2-3,8-10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 326.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(6R)-6-[(1-methylindol-5-yl)methyl]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 124959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).