propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate

C21H30N2O4 — CID 95854095

IUPACpropan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
SMILESCC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)OC(C)C)CC2)C1
InChIInChI=1S/C21H30N2O4/c1-15(2)26-20(25)13-22-9-7-21(8-10-22)14-23(17(4)24)12-18-11-16(3)5-6-19(18)27-21/h5-6,11,15H,7-10,12-14H2,1-4H3
InChIKeyDNWWNSQXBVDMEJ-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.52
Rot. Bonds3

About propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate

propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate (PubChem CID 95854095) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
PubChem CID95854095
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namepropan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
SMILESCC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)OC(C)C)CC2)C1
InChIInChI=1S/C21H30N2O4/c1-15(2)26-20(25)13-22-9-7-21(8-10-22)14-23(17(4)24)12-18-11-16(3)5-6-19(18)27-21/h5-6,11,15H,7-10,12-14H2,1-4H3
InChIKeyDNWWNSQXBVDMEJ-UHFFFAOYSA-N
XLogP2.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate?
The IUPAC name of propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate (CID 95854095) is propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate?
The canonical SMILES for propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate is CC(=O)N1Cc2cc(C)ccc2OC2(CCN(CC(=O)OC(C)C)CC2)C1.
What is the InChIKey of propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate?
The InChIKey is DNWWNSQXBVDMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)26-20(25)13-22-9-7-21(8-10-22)14-23(17(4)24)12-18-11-16(3)5-6-19(18)27-21/h5-6,11,15H,7-10,12-14H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate?
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate has a molecular weight of 374.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate is sourced from PubChem (CID 95854095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).