4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane

C16H23N5O — CID 102604299

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
SMILESCc1nccc(CC2COCCN(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C16H23N5O/c1-13-17-4-3-16(19-13)7-14-10-21(5-6-22-12-14)11-15-8-18-20(2)9-15/h3-4,8-9,14H,5-7,10-12H2,1-2H3
InChIKeyYAGTYGQIICHFCC-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.21
Rot. Bonds4

About 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane

4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane (PubChem CID 102604299) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
PubChem CID102604299
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
SMILESCc1nccc(CC2COCCN(Cc3cnn(C)c3)C2)n1
InChIInChI=1S/C16H23N5O/c1-13-17-4-3-16(19-13)7-14-10-21(5-6-22-12-14)11-15-8-18-20(2)9-15/h3-4,8-9,14H,5-7,10-12H2,1-2H3
InChIKeyYAGTYGQIICHFCC-UHFFFAOYSA-N
XLogP1.21
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane with MolForge

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Related Compounds

N-methyl-6-[[4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110269716
(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane
CID 125004707
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
CID 75367720
4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
CID 95847976
N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine
CID 125012611
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepane
CID 95848013
4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174
5-[[(6S)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 95842649
2-(5-methylpyrazin-2-yl)-4-[(2-methylpyrimidin-4-yl)methyl]morpholine
CID 110103266
(3S)-4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine
CID 97484662

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane (CID 102604299) is 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane is Cc1nccc(CC2COCCN(Cc3cnn(C)c3)C2)n1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
The InChIKey is YAGTYGQIICHFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13-17-4-3-16(19-13)7-14-10-21(5-6-22-12-14)11-15-8-18-20(2)9-15/h3-4,8-9,14H,5-7,10-12H2,1-2H3.
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane?
4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane has a molecular weight of 301.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 102604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).