2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide

C20H29N3O4 — CID 110245250

IUPAC2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
SMILESCOc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC(C)C)C2=O
InChIInChI=1S/C20H29N3O4/c1-14(2)21-18(24)12-23-13-20(7-9-22(3)10-8-20)27-17-11-15(26-4)5-6-16(17)19(23)25/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,24)
InChIKeyBCTMDTSCMGDATN-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.52
Rot. Bonds4

About 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide

2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide (PubChem CID 110245250) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
PubChem CID110245250
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide
SMILESCOc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC(C)C)C2=O
InChIInChI=1S/C20H29N3O4/c1-14(2)21-18(24)12-23-13-20(7-9-22(3)10-8-20)27-17-11-15(26-4)5-6-16(17)19(23)25/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,24)
InChIKeyBCTMDTSCMGDATN-UHFFFAOYSA-N
XLogP1.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide (CID 110245250) is 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide is COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC(C)C)C2=O.
What is the InChIKey of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide?
The InChIKey is BCTMDTSCMGDATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14(2)21-18(24)12-23-13-20(7-9-22(3)10-8-20)27-17-11-15(26-4)5-6-16(17)19(23)25/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,24).
What are the key properties of 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide?
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide has a molecular weight of 375.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 110245250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).