1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H28FN3O3 — CID 53195098

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C20H28FN3O3/c1-27-14-8-19(25)23-10-2-9-22(12-13-23)18-7-11-24(20(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3
InChIKeyUIZSOPHMZBKIAW-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.50
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 53195098) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID53195098
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C20H28FN3O3/c1-27-14-8-19(25)23-10-2-9-22(12-13-23)18-7-11-24(20(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3
InChIKeyUIZSOPHMZBKIAW-UHFFFAOYSA-N
XLogP1.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 53195098) is 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCC(=O)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is UIZSOPHMZBKIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-27-14-8-19(25)23-10-2-9-22(12-13-23)18-7-11-24(20(18)26)15-16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 377.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 53195098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).