4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C27H29N3O4 — CID 45159461

IUPAC4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOC(C(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H29N3O4/c1-33-26(23-12-6-3-7-13-23)27(32)30-18-24(34-20-21-9-4-2-5-10-21)17-29(25(31)19-30)16-22-11-8-14-28-15-22/h2-15,24,26H,16-20H2,1H3
InChIKeyCUQGGYPNZYPHHB-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.23
Rot. Bonds8

About 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45159461) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID45159461
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCOC(C(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C27H29N3O4/c1-33-26(23-12-6-3-7-13-23)27(32)30-18-24(34-20-21-9-4-2-5-10-21)17-29(25(31)19-30)16-22-11-8-14-28-15-22/h2-15,24,26H,16-20H2,1H3
InChIKeyCUQGGYPNZYPHHB-UHFFFAOYSA-N
XLogP3.23
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

[4-(2-Benzhydryloxy-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10433384
N-benzyl-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300139
6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
CID 45162409
3-[({1-[(Benzyloxy)acetyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70716611
3-{2-[4-(Benzyloxy)-1-piperidinyl]-2-oxoethyl}pyridine
CID 70721630
3-[({1-[(Benzyloxy)acetyl]-4-piperidinyl}oxy)methyl]pyridine
CID 70753212
2-(3,4-dihydro-1H-isochromen-1-yl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 72012781
1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethanamine
CID 72856878
2-methoxy-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 2898597
N-(4-methoxyphenyl)-3-oxo-4-(pyridin-3-ylmethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300132
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 44212537
(3R)-3-[[(2R)-2-[(3,5-difluorophenyl)methoxy]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455494

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 45159461) is 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is COC(C(=O)N1CC(=O)N(Cc2cccnc2)CC(OCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is CUQGGYPNZYPHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-26(23-12-6-3-7-13-23)27(32)30-18-24(34-20-21-9-4-2-5-10-21)17-29(25(31)19-30)16-22-11-8-14-28-15-22/h2-15,24,26H,16-20H2,1H3.
What are the key properties of 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-phenylacetyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).