[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone

C17H21FN4O — CID 91839385

IUPAC[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)[nH]1
InChIInChI=1S/C17H21FN4O/c1-13-11-19-16(20-13)17(23)22-7-3-6-21(8-9-22)12-14-4-2-5-15(18)10-14/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,20)
InChIKeyGRSBRFQAANJHPW-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.21
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone

[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone (PubChem CID 91839385) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID91839385
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)[nH]1
InChIInChI=1S/C17H21FN4O/c1-13-11-19-16(20-13)17(23)22-7-3-6-21(8-9-22)12-14-4-2-5-15(18)10-14/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,20)
InChIKeyGRSBRFQAANJHPW-UHFFFAOYSA-N
XLogP2.21
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70730781
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(oxan-4-yl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176500860

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone (CID 91839385) is [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone is Cc1cnc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)[nH]1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The InChIKey is GRSBRFQAANJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-13-11-19-16(20-13)17(23)22-7-3-6-21(8-9-22)12-14-4-2-5-15(18)10-14/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,20).
What are the key properties of [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone has a molecular weight of 316.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 91839385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).