4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one

C21H27N3O3 — CID 110245618

IUPAC4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one
SMILESCC(=O)N1CCCN(C(=O)C2CN(C)CC23Cc2ccccc2C3=O)CC1
InChIInChI=1S/C21H27N3O3/c1-15(25)23-8-5-9-24(11-10-23)20(27)18-13-22(2)14-21(18)12-16-6-3-4-7-17(16)19(21)26/h3-4,6-7,18H,5,8-14H2,1-2H3
InChIKeyFWWRROPCDXMONX-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.05
Rot. Bonds1

About 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one

4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one (PubChem CID 110245618) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one
PubChem CID110245618
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one
SMILESCC(=O)N1CCCN(C(=O)C2CN(C)CC23Cc2ccccc2C3=O)CC1
InChIInChI=1S/C21H27N3O3/c1-15(25)23-8-5-9-24(11-10-23)20(27)18-13-22(2)14-21(18)12-16-6-3-4-7-17(16)19(21)26/h3-4,6-7,18H,5,8-14H2,1-2H3
InChIKeyFWWRROPCDXMONX-UHFFFAOYSA-N
XLogP1.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one?
The IUPAC name of 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one (CID 110245618) is 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one.
What is the SMILES notation for 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one?
The canonical SMILES for 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one is CC(=O)N1CCCN(C(=O)C2CN(C)CC23Cc2ccccc2C3=O)CC1.
What is the InChIKey of 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one?
The InChIKey is FWWRROPCDXMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(25)23-8-5-9-24(11-10-23)20(27)18-13-22(2)14-21(18)12-16-6-3-4-7-17(16)19(21)26/h3-4,6-7,18H,5,8-14H2,1-2H3.
What are the key properties of 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one?
4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-acetyl-1,4-diazepane-1-carbonyl)-1'-methylspiro[3H-indene-2,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).