2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

C24H36N2O2 — CID 134788599

IUPAC2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C24H36N2O2/c1-19(2)23(27)26-16-22-7-4-3-6-21(22)14-24(18-26)10-5-11-25(17-24)15-20-8-12-28-13-9-20/h3-4,6-7,19-20H,5,8-18H2,1-2H3
InChIKeyLNIYYNROKZSQFU-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.74
Rot. Bonds3

About 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (PubChem CID 134788599) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
PubChem CID134788599
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
SMILESCC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C24H36N2O2/c1-19(2)23(27)26-16-22-7-4-3-6-21(22)14-24(18-26)10-5-11-25(17-24)15-20-8-12-28-13-9-20/h3-4,6-7,19-20H,5,8-18H2,1-2H3
InChIKeyLNIYYNROKZSQFU-UHFFFAOYSA-N
XLogP3.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (CID 134788599) is 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is CC(C)C(=O)N1Cc2ccccc2CC2(CCCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
The InChIKey is LNIYYNROKZSQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-19(2)23(27)26-16-22-7-4-3-6-21(22)14-24(18-26)10-5-11-25(17-24)15-20-8-12-28-13-9-20/h3-4,6-7,19-20H,5,8-18H2,1-2H3.
What are the key properties of 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?
2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one has a molecular weight of 384.56 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is sourced from PubChem (CID 134788599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).