(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C26H33N3O3 — CID 26225258

IUPAC(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(C2Cc3ccccc3C2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1
InChIInChI=1S/C26H33N3O3/c30-26-18-28(24-13-21-5-1-2-6-22(21)14-24)16-25(32-19-23-7-3-4-10-27-23)17-29(26)15-20-8-11-31-12-9-20/h1-7,10,20,24-25H,8-9,11-19H2/t25-/m0/s1
InChIKeyPORQEKLWYSNXIV-VWLOTQADSA-N
MW435.57 g/mol
LogP2.70
Rot. Bonds6

About (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26225258) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26225258
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CN(C2Cc3ccccc3C2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1
InChIInChI=1S/C26H33N3O3/c30-26-18-28(24-13-21-5-1-2-6-22(21)14-24)16-25(32-19-23-7-3-4-10-27-23)17-29(26)15-20-8-11-31-12-9-20/h1-7,10,20,24-25H,8-9,11-19H2/t25-/m0/s1
InChIKeyPORQEKLWYSNXIV-VWLOTQADSA-N
XLogP2.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(6R)-4-[(2S)-4-hydroxybutan-2-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26223323
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(2-pyridin-2-ylsulfanylacetyl)-1,4-diazepan-2-one
CID 45163570
(6R)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26138489
(6S)-1-cyclohexyl-4-(3-methylbut-2-enyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26227927
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
2-(oxan-4-yl)-8-(pyridin-2-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 131648833
3-[2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 45159042
(6R)-4-[2-(4-methylsulfanylphenyl)acetyl]-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26226187
(6S)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 26147313
1-benzyl-4-(2-methylsulfanylacetyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 45159435
1-cyclopropyl-4-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70714333
(7R)-5-(oxan-4-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124911085

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 26225258) is (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is O=C1CN(C2Cc3ccccc3C2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1.
What is the InChIKey of (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is PORQEKLWYSNXIV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-26-18-28(24-13-21-5-1-2-6-22(21)14-24)16-25(32-19-23-7-3-4-10-27-23)17-29(26)15-20-8-11-31-12-9-20/h1-7,10,20,24-25H,8-9,11-19H2/t25-/m0/s1.
What are the key properties of (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 435.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26225258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).