(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

C27H34N2O5 — CID 26138132

IUPAC(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3CCOCC3)C2)c1
InChIInChI=1S/C27H34N2O5/c1-32-24-9-5-8-22(16-24)20-34-25-17-28(13-10-21-6-3-2-4-7-21)26(30)19-29(18-25)27(31)23-11-14-33-15-12-23/h2-9,16,23,25H,10-15,17-20H2,1H3/t25-/m0/s1
InChIKeyHHPQDMJRWBQERO-VWLOTQADSA-N
MW466.58 g/mol
LogP2.92
Rot. Bonds8

About (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 26138132) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID26138132
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3CCOCC3)C2)c1
InChIInChI=1S/C27H34N2O5/c1-32-24-9-5-8-22(16-24)20-34-25-17-28(13-10-21-6-3-2-4-7-21)26(30)19-29(18-25)27(31)23-11-14-33-15-12-23/h2-9,16,23,25H,10-15,17-20H2,1H3/t25-/m0/s1
InChIKeyHHPQDMJRWBQERO-VWLOTQADSA-N
XLogP2.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
methyl 3-[4-(cyclohexanecarbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
CID 45163850
(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26225407
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159623
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232462
(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 26138132) is (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)C3CCOCC3)C2)c1.
What is the InChIKey of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is HHPQDMJRWBQERO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-32-24-9-5-8-22(16-24)20-34-25-17-28(13-10-21-6-3-2-4-7-21)26(30)19-29(18-25)27(31)23-11-14-33-15-12-23/h2-9,16,23,25H,10-15,17-20H2,1H3/t25-/m0/s1.
What are the key properties of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 466.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26138132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).