1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone

C21H31N3O2 — CID 95862187

IUPAC1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H31N3O2/c25-20-7-3-8-22(15-20)16-21(26)24-10-4-9-23(11-12-24)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,19-20,25H,3-4,7-16H2/t20-/m0/s1
InChIKeyFVXAOQYDWVGBQW-FQEVSTJZSA-N
MW357.50 g/mol
LogP1.14
Rot. Bonds3

About 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone

1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 95862187) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID95862187
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](O)C1)N1CCCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C21H31N3O2/c25-20-7-3-8-22(15-20)16-21(26)24-10-4-9-23(11-12-24)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,19-20,25H,3-4,7-16H2/t20-/m0/s1
InChIKeyFVXAOQYDWVGBQW-FQEVSTJZSA-N
XLogP1.14
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-hydroxypiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 60645203
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024
1-(azepan-1-yl)-2-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 129367078
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60645184
2-[4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 56805013
(2R)-2-[4-[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 95621579
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3039575
1-(azocan-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62917489
1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 78962281
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 90652516
2,3-dihydro-1H-inden-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 112530917

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone (CID 95862187) is 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone is O=C(CN1CCC[C@H](O)C1)N1CCCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is FVXAOQYDWVGBQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-20-7-3-8-22(15-20)16-21(26)24-10-4-9-23(11-12-24)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,19-20,25H,3-4,7-16H2/t20-/m0/s1.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone?
1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 357.50 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 95862187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).