[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid

C20H38FN3O5 — CID 154921836

IUPAC[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid
SMILESCN1CCCCCC1C(=O)N1CCCN(CCCCCF)CC1.O=CO.O=CO
InChIInChI=1S/C18H34FN3O.2CH2O2/c1-20-11-6-2-4-9-17(20)18(23)22-14-8-13-21(15-16-22)12-7-3-5-10-19;2*2-1-3/h17H,2-16H2,1H3;2*1H,(H,2,3)
InChIKeyFKFOSONJVNNSJX-UHFFFAOYSA-N
MW419.54 g/mol
LogP1.94
Rot. Bonds6

About [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid

[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid (PubChem CID 154921836) has the molecular formula C20H38FN3O5 and a molecular weight of 419.54 g/mol. Its IUPAC name is [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid
PubChem CID154921836
Molecular FormulaC20H38FN3O5
Molecular Weight419.54 g/mol
Exact Mass419.28
IUPAC Name[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid
SMILESCN1CCCCCC1C(=O)N1CCCN(CCCCCF)CC1.O=CO.O=CO
InChIInChI=1S/C18H34FN3O.2CH2O2/c1-20-11-6-2-4-9-17(20)18(23)22-14-8-13-21(15-16-22)12-7-3-5-10-19;2*2-1-3/h17H,2-16H2,1H3;2*1H,(H,2,3)
InChIKeyFKFOSONJVNNSJX-UHFFFAOYSA-N
XLogP1.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid?
The IUPAC name of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid (CID 154921836) is [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid.
What is the SMILES notation for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid?
The canonical SMILES for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid is CN1CCCCCC1C(=O)N1CCCN(CCCCCF)CC1.O=CO.O=CO.
What is the InChIKey of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid?
The InChIKey is FKFOSONJVNNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FN3O.2CH2O2/c1-20-11-6-2-4-9-17(20)18(23)22-14-8-13-21(15-16-22)12-7-3-5-10-19;2*2-1-3/h17H,2-16H2,1H3;2*1H,(H,2,3).
What are the key properties of [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid?
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid has a molecular weight of 419.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid is sourced from PubChem (CID 154921836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).