[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C24H25N5O4 — CID 125003610

IUPAC[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3cc[nH]c3n2)C1
InChIInChI=1S/C24H25N5O4/c1-16-21(28-33-27-16)15-32-22-5-3-2-4-20(22)24(30)29-10-11-31-14-17(13-29)12-19-7-6-18-8-9-25-23(18)26-19/h2-9,17H,10-15H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeySSUWGCFSWYRAOM-QGZVFWFLSA-N
MW447.50 g/mol
LogP3.16
Rot. Bonds6

About [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125003610) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125003610
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3cc[nH]c3n2)C1
InChIInChI=1S/C24H25N5O4/c1-16-21(28-33-27-16)15-32-22-5-3-2-4-20(22)24(30)29-10-11-31-14-17(13-29)12-19-7-6-18-8-9-25-23(18)26-19/h2-9,17H,10-15H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeySSUWGCFSWYRAOM-QGZVFWFLSA-N
XLogP3.16
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 125003610) is [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@H](Cc2ccc3cc[nH]c3n2)C1.
What is the InChIKey of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is SSUWGCFSWYRAOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16-21(28-33-27-16)15-32-22-5-3-2-4-20(22)24(30)29-10-11-31-14-17(13-29)12-19-7-6-18-8-9-25-23(18)26-19/h2-9,17H,10-15H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 447.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6R)-6-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125003610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).