3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

About 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 39949061) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name	3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID	39949061
Molecular Formula	C24H31N3O5
Molecular Weight	441.53 g/mol
Exact Mass	441.23
IUPAC Name	3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILES	O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChI	InChI=1S/C24H31N3O5/c28-21(16-27-22(29)24(25-23(27)30)10-3-1-2-4-11-24)26-12-5-7-18(26)17-8-9-19-20(15-17)32-14-6-13-31-19/h8-9,15,18H,1-7,10-14,16H2,(H,25,30)/t18-/m1/s1
InChIKey	WBEUVGZSZBXXQB-GOSISDBHSA-N
XLogP	3.16
TPSA	88.18 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The IUPAC name of 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 39949061) is 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

What is the SMILES notation for 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The canonical SMILES for 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.

What is the InChIKey of 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The InChIKey is WBEUVGZSZBXXQB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O5/c28-21(16-27-22(29)24(25-23(27)30)10-3-1-2-4-11-24)26-12-5-7-18(26)17-8-9-19-20(15-17)32-14-6-13-31-19/h8-9,15,18H,1-7,10-14,16H2,(H,25,30)/t18-/m1/s1.

What are the key properties of 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 441.53 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 39949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).