3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one

C24H30ClFN4O2 — CID 129055558

IUPAC3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one
SMILESCCCCOc1ccc(N2CCCN(C3CCN(c4ccc(Cl)c(F)c4)C3=O)CC2)nc1
InChIInChI=1S/C24H30ClFN4O2/c1-2-3-15-32-19-6-8-23(27-17-19)29-11-4-10-28(13-14-29)22-9-12-30(24(22)31)18-5-7-20(25)21(26)16-18/h5-8,16-17,22H,2-4,9-15H2,1H3
InChIKeyADVMYGPNDHKIRB-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one

3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one (PubChem CID 129055558) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one
PubChem CID129055558
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one
SMILESCCCCOc1ccc(N2CCCN(C3CCN(c4ccc(Cl)c(F)c4)C3=O)CC2)nc1
InChIInChI=1S/C24H30ClFN4O2/c1-2-3-15-32-19-6-8-23(27-17-19)29-11-4-10-28(13-14-29)22-9-12-30(24(22)31)18-5-7-20(25)21(26)16-18/h5-8,16-17,22H,2-4,9-15H2,1H3
InChIKeyADVMYGPNDHKIRB-UHFFFAOYSA-N
XLogP4.37
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one (CID 129055558) is 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one is CCCCOc1ccc(N2CCCN(C3CCN(c4ccc(Cl)c(F)c4)C3=O)CC2)nc1.
What is the InChIKey of 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one?
The InChIKey is ADVMYGPNDHKIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-2-3-15-32-19-6-8-23(27-17-19)29-11-4-10-28(13-14-29)22-9-12-30(24(22)31)18-5-7-20(25)21(26)16-18/h5-8,16-17,22H,2-4,9-15H2,1H3.
What are the key properties of 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one?
3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one has a molecular weight of 460.98 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-butoxy-2-pyridinyl)-1,4-diazepan-1-yl]-1-(4-chloro-3-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 129055558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).