[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone

C17H23N5O2 — CID 110272059

IUPAC[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCNc1cccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1
InChIInChI=1S/C17H23N5O2/c1-18-16-5-3-4-15(20-16)8-13-10-22(6-7-24-12-13)17(23)14-9-19-21(2)11-14/h3-5,9,11,13H,6-8,10,12H2,1-2H3,(H,18,20)
InChIKeyDNQNULSVIXXCGS-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.19
Rot. Bonds4

About [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone

[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110272059) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110272059
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCNc1cccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1
InChIInChI=1S/C17H23N5O2/c1-18-16-5-3-4-15(20-16)8-13-10-22(6-7-24-12-13)17(23)14-9-19-21(2)11-14/h3-5,9,11,13H,6-8,10,12H2,1-2H3,(H,18,20)
InChIKeyDNQNULSVIXXCGS-UHFFFAOYSA-N
XLogP1.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone (CID 110272059) is [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone is CNc1cccc(CC2COCCN(C(=O)c3cnn(C)c3)C2)n1.
What is the InChIKey of [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DNQNULSVIXXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-18-16-5-3-4-15(20-16)8-13-10-22(6-7-24-12-13)17(23)14-9-19-21(2)11-14/h3-5,9,11,13H,6-8,10,12H2,1-2H3,(H,18,20).
What are the key properties of [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
[6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(methylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110272059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).