(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C27H29N3O4S — CID 26146741

IUPAC(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@H]2CN(C(=O)CSc3ccccc3)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C27H29N3O4S/c1-33-23-10-7-8-21(14-23)19-34-24-16-29(15-22-9-5-6-13-28-22)26(31)18-30(17-24)27(32)20-35-25-11-3-2-4-12-25/h2-14,24H,15-20H2,1H3/t24-/m1/s1
InChIKeyXFBSDAYBMMYRQU-XMMPIXPASA-N
MW491.61 g/mol
LogP3.64
Rot. Bonds9

About (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26146741) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID26146741
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@H]2CN(C(=O)CSc3ccccc3)CC(=O)N(Cc3ccccn3)C2)c1
InChIInChI=1S/C27H29N3O4S/c1-33-23-10-7-8-21(14-23)19-34-24-16-29(15-22-9-5-6-13-28-22)26(31)18-30(17-24)27(32)20-35-25-11-3-2-4-12-25/h2-14,24H,15-20H2,1H3/t24-/m1/s1
InChIKeyXFBSDAYBMMYRQU-XMMPIXPASA-N
XLogP3.64
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
6-[(3-methoxyphenyl)methoxy]-4-(3-pyrazin-2-ylpropanoyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45165381
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 26133078
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45160464
(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26222081
6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
CID 45162424
methyl 4-[[6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 45161661
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-benzyl-6-(pyridin-2-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45159490
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 26146741) is (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(CO[C@H]2CN(C(=O)CSc3ccccc3)CC(=O)N(Cc3ccccn3)C2)c1.
What is the InChIKey of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is XFBSDAYBMMYRQU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-33-23-10-7-8-21(14-23)19-34-24-16-29(15-22-9-5-6-13-28-22)26(31)18-30(17-24)27(32)20-35-25-11-3-2-4-12-25/h2-14,24H,15-20H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 491.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26146741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).