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

C20H24N4O — CID 97124240

IUPAC2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C[C@@H]1CCc2ccccc21)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C20H24N4O/c25-19(15-17-8-7-16-5-1-2-6-18(16)17)23-11-4-12-24(14-13-23)20-21-9-3-10-22-20/h1-3,5-6,9-10,17H,4,7-8,11-15H2/t17-/m0/s1
InChIKeyJRJVEJHHEWGODC-KRWDZBQOSA-N
MW336.44 g/mol
LogP2.64
Rot. Bonds3

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

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 97124240) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID97124240
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(C[C@@H]1CCc2ccccc21)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C20H24N4O/c25-19(15-17-8-7-16-5-1-2-6-18(16)17)23-11-4-12-24(14-13-23)20-21-9-3-10-22-20/h1-3,5-6,9-10,17H,4,7-8,11-15H2/t17-/m0/s1
InChIKeyJRJVEJHHEWGODC-KRWDZBQOSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110649068
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134704505
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 97154142
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134034354
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 95895283
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (CID 97124240) is 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(C[C@@H]1CCc2ccccc21)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is JRJVEJHHEWGODC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O/c25-19(15-17-8-7-16-5-1-2-6-18(16)17)23-11-4-12-24(14-13-23)20-21-9-3-10-22-20/h1-3,5-6,9-10,17H,4,7-8,11-15H2/t17-/m0/s1.
What are the key properties of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 336.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 97124240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).