(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

C24H29N3O5 — CID 26133576

IUPAC(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)CN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C24H29N3O5/c1-15(2)10-26-11-19(30-14-20-16(3)25-32-17(20)4)12-27(13-23(26)28)24(29)22-9-18-7-5-6-8-21(18)31-22/h5-9,15,19H,10-14H2,1-4H3/t19-/m1/s1
InChIKeyOYBQBGQRSZLMHV-LJQANCHMSA-N
MW439.51 g/mol
LogP3.56
Rot. Bonds6

About (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 26133576) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID26133576
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)CN(C(=O)c2cc3ccccc3o2)C1
InChIInChI=1S/C24H29N3O5/c1-15(2)10-26-11-19(30-14-20-16(3)25-32-17(20)4)12-27(13-23(26)28)24(29)22-9-18-7-5-6-8-21(18)31-22/h5-9,15,19H,10-14H2,1-4H3/t19-/m1/s1
InChIKeyOYBQBGQRSZLMHV-LJQANCHMSA-N
XLogP3.56
TPSA89.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6R)-4-benzoyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26133601
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45160143
(6S)-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26138532
(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
4-(2,5-dimethylfuran-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163715
4-(2-methylfuran-3-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45160008
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124789555

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 26133576) is (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is Cc1noc(C)c1CO[C@@H]1CN(CC(C)C)C(=O)CN(C(=O)c2cc3ccccc3o2)C1.
What is the InChIKey of (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is OYBQBGQRSZLMHV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15(2)10-26-11-19(30-14-20-16(3)25-32-17(20)4)12-27(13-23(26)28)24(29)22-9-18-7-5-6-8-21(18)31-22/h5-9,15,19H,10-14H2,1-4H3/t19-/m1/s1.
What are the key properties of (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one?
(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 439.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26133576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).