2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H20FN3O2 — CID 110809742

IUPAC2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H20FN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2
InChIKeyOZGYSMJFCMXQIA-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.07
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110809742) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110809742
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H20FN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2
InChIKeyOZGYSMJFCMXQIA-UHFFFAOYSA-N
XLogP2.07
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110804316
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110809742) is 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is OZGYSMJFCMXQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2.
What are the key properties of 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 329.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110809742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).