1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one

C21H27N3O5 — CID 134794395

IUPAC1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESCOCC(=O)N1CCCC1C(=O)N1CCC2(CC1)CC(=O)Nc1ccccc1O2
InChIInChI=1S/C21H27N3O5/c1-28-14-19(26)24-10-4-6-16(24)20(27)23-11-8-21(9-12-23)13-18(25)22-15-5-2-3-7-17(15)29-21/h2-3,5,7,16H,4,6,8-14H2,1H3,(H,22,25)
InChIKeyWEFKJHRIXCLHAK-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.41
Rot. Bonds3

About 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one

1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one (PubChem CID 134794395) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one
PubChem CID134794395
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one
SMILESCOCC(=O)N1CCCC1C(=O)N1CCC2(CC1)CC(=O)Nc1ccccc1O2
InChIInChI=1S/C21H27N3O5/c1-28-14-19(26)24-10-4-6-16(24)20(27)23-11-8-21(9-12-23)13-18(25)22-15-5-2-3-7-17(15)29-21/h2-3,5,7,16H,4,6,8-14H2,1H3,(H,22,25)
InChIKeyWEFKJHRIXCLHAK-UHFFFAOYSA-N
XLogP1.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one (CID 134794395) is 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one is COCC(=O)N1CCCC1C(=O)N1CCC2(CC1)CC(=O)Nc1ccccc1O2.
What is the InChIKey of 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one?
The InChIKey is WEFKJHRIXCLHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-14-19(26)24-10-4-6-16(24)20(27)23-11-8-21(9-12-23)13-18(25)22-15-5-2-3-7-17(15)29-21/h2-3,5,7,16H,4,6,8-14H2,1H3,(H,22,25).
What are the key properties of 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one?
1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one has a molecular weight of 401.46 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(2-methoxyacetyl)pyrrolidine-2-carbonyl]spiro[3,5-dihydro-1,5-benzoxazepine-2,4'-piperidine]-4-one is sourced from PubChem (CID 134794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).