(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one

C23H32N4O3 — CID 26138489

IUPAC(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1ncc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)[nH]1
InChIInChI=1S/C23H32N4O3/c1-18-24-11-21(25-18)13-26-14-22(30-17-20-5-3-2-4-6-20)15-27(23(28)16-26)12-19-7-9-29-10-8-19/h2-6,11,19,22H,7-10,12-17H2,1H3,(H,24,25)/t22-/m1/s1
InChIKeyKHEKNUPCVUPXQK-JOCHJYFZSA-N
MW412.53 g/mol
LogP2.37
Rot. Bonds7

About (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one

(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26138489) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26138489
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1ncc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)[nH]1
InChIInChI=1S/C23H32N4O3/c1-18-24-11-21(25-18)13-26-14-22(30-17-20-5-3-2-4-6-20)15-27(23(28)16-26)12-19-7-9-29-10-8-19/h2-6,11,19,22H,7-10,12-17H2,1H3,(H,24,25)/t22-/m1/s1
InChIKeyKHEKNUPCVUPXQK-JOCHJYFZSA-N
XLogP2.37
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45163570
(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26225258
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26223777

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 26138489) is (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one is Cc1ncc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)[nH]1.
What is the InChIKey of (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is KHEKNUPCVUPXQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18-24-11-21(25-18)13-26-14-22(30-17-20-5-3-2-4-6-20)15-27(23(28)16-26)12-19-7-9-29-10-8-19/h2-6,11,19,22H,7-10,12-17H2,1H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one?
(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 412.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).