6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C24H27N5O4 — CID 45160464

IUPAC6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3cc(C)[nH]n3)C2)c1
InChIInChI=1S/C24H27N5O4/c1-17-10-22(27-26-17)24(31)29-14-21(33-16-18-6-5-8-20(11-18)32-2)13-28(23(30)15-29)12-19-7-3-4-9-25-19/h3-11,21H,12-16H2,1-2H3,(H,26,27)
InChIKeyLAPLETUTEFWUOP-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.19
Rot. Bonds7

About 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45160464) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID45160464
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3cc(C)[nH]n3)C2)c1
InChIInChI=1S/C24H27N5O4/c1-17-10-22(27-26-17)24(31)29-14-21(33-16-18-6-5-8-20(11-18)32-2)13-28(23(30)15-29)12-19-7-3-4-9-25-19/h3-11,21H,12-16H2,1-2H3,(H,26,27)
InChIKeyLAPLETUTEFWUOP-UHFFFAOYSA-N
XLogP2.19
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 45160464) is 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3cc(C)[nH]n3)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is LAPLETUTEFWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-17-10-22(27-26-17)24(31)29-14-21(33-16-18-6-5-8-20(11-18)32-2)13-28(23(30)15-29)12-19-7-3-4-9-25-19/h3-11,21H,12-16H2,1-2H3,(H,26,27).
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 449.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).