1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one

C18H25FN2O2 — CID 56857034

IUPAC1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc(F)cc2)CC1)C1CCOC1
InChIInChI=1S/C18H25FN2O2/c1-20(17-9-11-23-13-17)16-6-7-18(22)21(10-8-16)12-14-2-4-15(19)5-3-14/h2-5,16-17H,6-13H2,1H3
InChIKeyMXWPANCIZGWFTB-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.43
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one

1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one (PubChem CID 56857034) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
PubChem CID56857034
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc(F)cc2)CC1)C1CCOC1
InChIInChI=1S/C18H25FN2O2/c1-20(17-9-11-23-13-17)16-6-7-18(22)21(10-8-16)12-14-2-4-15(19)5-3-14/h2-5,16-17H,6-13H2,1H3
InChIKeyMXWPANCIZGWFTB-UHFFFAOYSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one (CID 56857034) is 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one is CN(C1CCC(=O)N(Cc2ccc(F)cc2)CC1)C1CCOC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
The InChIKey is MXWPANCIZGWFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-20(17-9-11-23-13-17)16-6-7-18(22)21(10-8-16)12-14-2-4-15(19)5-3-14/h2-5,16-17H,6-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one?
1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one has a molecular weight of 320.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one is sourced from PubChem (CID 56857034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).