N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide

C28H37N3O3 — CID 71521206

IUPACN-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccc(C(C)C)cc1)c1ccccc1O2
InChIInChI=1S/C28H37N3O3/c1-21(2)24-10-8-23(9-11-24)12-16-30-17-13-28(34-26-7-5-4-6-25(26)30)14-18-31(19-15-28)27(33)20-29-22(3)32/h4-11,21H,12-20H2,1-3H3,(H,29,32)
InChIKeyRUUAESCDCSIRAZ-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.14
Rot. Bonds6

About N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide

N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide (PubChem CID 71521206) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
PubChem CID71521206
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccc(C(C)C)cc1)c1ccccc1O2
InChIInChI=1S/C28H37N3O3/c1-21(2)24-10-8-23(9-11-24)12-16-30-17-13-28(34-26-7-5-4-6-25(26)30)14-18-31(19-15-28)27(33)20-29-22(3)32/h4-11,21H,12-20H2,1-3H3,(H,29,32)
InChIKeyRUUAESCDCSIRAZ-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The IUPAC name of N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide (CID 71521206) is N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The canonical SMILES for N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide is CC(=O)NCC(=O)N1CCC2(CC1)CCN(CCc1ccc(C(C)C)cc1)c1ccccc1O2.
What is the InChIKey of N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
The InChIKey is RUUAESCDCSIRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)24-10-8-23(9-11-24)12-16-30-17-13-28(34-26-7-5-4-6-25(26)30)14-18-31(19-15-28)27(33)20-29-22(3)32/h4-11,21H,12-20H2,1-3H3,(H,29,32).
What are the key properties of N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide?
N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide has a molecular weight of 463.62 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[5-[2-(4-propan-2-ylphenyl)ethyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethyl]acetamide is sourced from PubChem (CID 71521206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).