(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one

C24H34N4O3 — CID 26230947

IUPAC(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1nn(C)cc1CN1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C24H34N4O3/c1-19-22(13-26(2)25-19)14-27-15-23(31-18-21-6-4-3-5-7-21)16-28(24(29)17-27)12-20-8-10-30-11-9-20/h3-7,13,20,23H,8-12,14-18H2,1-2H3/t23-/m1/s1
InChIKeyVJFKJJHEMVHOPA-HSZRJFAPSA-N
MW426.56 g/mol
LogP2.38
Rot. Bonds7

About (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one

(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26230947) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26230947
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1nn(C)cc1CN1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C24H34N4O3/c1-19-22(13-26(2)25-19)14-27-15-23(31-18-21-6-4-3-5-7-21)16-28(24(29)17-27)12-20-8-10-30-11-9-20/h3-7,13,20,23H,8-12,14-18H2,1-2H3/t23-/m1/s1
InChIKeyVJFKJJHEMVHOPA-HSZRJFAPSA-N
XLogP2.38
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26138489
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45165363
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
(6S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26144441
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 26228751
(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26225258
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323
4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 45163636

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 26230947) is (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one is Cc1nn(C)cc1CN1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1.
What is the InChIKey of (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is VJFKJJHEMVHOPA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-19-22(13-26(2)25-19)14-27-15-23(31-18-21-6-4-3-5-7-21)16-28(24(29)17-27)12-20-8-10-30-11-9-20/h3-7,13,20,23H,8-12,14-18H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 426.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26230947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).