(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C24H29N3O4 — CID 26232462

IUPAC(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCCO2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C24H29N3O4/c28-23-17-27(24(29)22-7-4-14-30-22)16-21(31-18-20-8-11-25-12-9-20)15-26(23)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,21-22H,4,7,10,13-18H2/t21-,22-/m0/s1
InChIKeyWXUWPZIZCOMVKQ-VXKWHMMOSA-N
MW423.51 g/mol
LogP2.06
Rot. Bonds7

About (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26232462) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26232462
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCCO2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1
InChIInChI=1S/C24H29N3O4/c28-23-17-27(24(29)22-7-4-14-30-22)16-21(31-18-20-8-11-25-12-9-20)15-26(23)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,21-22H,4,7,10,13-18H2/t21-,22-/m0/s1
InChIKeyWXUWPZIZCOMVKQ-VXKWHMMOSA-N
XLogP2.06
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-4-[(2R)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26232464
1-(2-methylpropyl)-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45161265
(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
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 26228751
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286
4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 26232462) is (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is O=C1CN(C(=O)[C@@H]2CCCO2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1.
What is the InChIKey of (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is WXUWPZIZCOMVKQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-23-17-27(24(29)22-7-4-14-30-22)16-21(31-18-20-8-11-25-12-9-20)15-26(23)13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-12,21-22H,4,7,10,13-18H2/t21-,22-/m0/s1.
What are the key properties of (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 423.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-oxolane-2-carbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26232462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).