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

C23H27FN2O — CID 125175375

IUPAC2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(C[C@@H]1CCc2ccccc21)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H27FN2O/c24-22-9-4-2-7-20(22)17-25-12-5-13-26(15-14-25)23(27)16-19-11-10-18-6-1-3-8-21(18)19/h1-4,6-9,19H,5,10-17H2/t19-/m0/s1
InChIKeyIKQATBYGHQDWJQ-IBGZPJMESA-N
MW366.48 g/mol
LogP3.98
Rot. Bonds4

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

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 125175375) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID125175375
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(C[C@@H]1CCc2ccccc21)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C23H27FN2O/c24-22-9-4-2-7-20(22)17-25-12-5-13-26(15-14-25)23(27)16-19-11-10-18-6-1-3-8-21(18)19/h1-4,6-9,19H,5,10-17H2/t19-/m0/s1
InChIKeyIKQATBYGHQDWJQ-IBGZPJMESA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134704505
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 97154142
2-(2,3-dihydro-1H-inden-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 72911353
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 125175375) is 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is O=C(C[C@@H]1CCc2ccccc21)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is IKQATBYGHQDWJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN2O/c24-22-9-4-2-7-20(22)17-25-12-5-13-26(15-14-25)23(27)16-19-11-10-18-6-1-3-8-21(18)19/h1-4,6-9,19H,5,10-17H2/t19-/m0/s1.
What are the key properties of 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 366.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 125175375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).