1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one

C20H24FN3O2 — CID 70740915

IUPAC1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(Cc3ccccc3F)CC2)cc1=O
InChIInChI=1S/C20H24FN3O2/c1-2-23-11-8-16(14-19(23)25)20(26)24-10-5-9-22(12-13-24)15-17-6-3-4-7-18(17)21/h3-4,6-8,11,14H,2,5,9-10,12-13,15H2,1H3
InChIKeyZQZHXPHLZONMDU-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.36
Rot. Bonds4

About 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one

1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one (PubChem CID 70740915) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one
PubChem CID70740915
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(Cc3ccccc3F)CC2)cc1=O
InChIInChI=1S/C20H24FN3O2/c1-2-23-11-8-16(14-19(23)25)20(26)24-10-5-9-22(12-13-24)15-17-6-3-4-7-18(17)21/h3-4,6-8,11,14H,2,5,9-10,12-13,15H2,1H3
InChIKeyZQZHXPHLZONMDU-UHFFFAOYSA-N
XLogP2.36
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one?
The IUPAC name of 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one (CID 70740915) is 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one is CCn1ccc(C(=O)N2CCCN(Cc3ccccc3F)CC2)cc1=O.
What is the InChIKey of 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one?
The InChIKey is ZQZHXPHLZONMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-2-23-11-8-16(14-19(23)25)20(26)24-10-5-9-22(12-13-24)15-17-6-3-4-7-18(17)21/h3-4,6-8,11,14H,2,5,9-10,12-13,15H2,1H3.
What are the key properties of 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one?
1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one has a molecular weight of 357.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 70740915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).