7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one

C19H28FN3O2 — CID 119710558

IUPAC7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
SMILESNCCCCCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O2/c20-17-8-5-7-16(15-17)19(25)23-12-6-11-22(13-14-23)18(24)9-3-1-2-4-10-21/h5,7-8,15H,1-4,6,9-14,21H2
InChIKeyXOUDSHXIGSVQEG-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.41
Rot. Bonds7

About 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one

7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one (PubChem CID 119710558) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
PubChem CID119710558
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
SMILESNCCCCCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H28FN3O2/c20-17-8-5-7-16(15-17)19(25)23-12-6-11-22(13-14-23)18(24)9-3-1-2-4-10-21/h5,7-8,15H,1-4,6,9-14,21H2
InChIKeyXOUDSHXIGSVQEG-UHFFFAOYSA-N
XLogP2.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282235
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
CID 119754789
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78896045
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one (CID 119710558) is 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one is NCCCCCCC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one?
The InChIKey is XOUDSHXIGSVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c20-17-8-5-7-16(15-17)19(25)23-12-6-11-22(13-14-23)18(24)9-3-1-2-4-10-21/h5,7-8,15H,1-4,6,9-14,21H2.
What are the key properties of 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one?
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one has a molecular weight of 349.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one is sourced from PubChem (CID 119710558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).