1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one

C20H24N4O — CID 97415799

IUPAC1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESCCc1cnc(N2CCC3(CC2)Cc2ccccc2CNC3=O)nc1
InChIInChI=1S/C20H24N4O/c1-2-15-12-22-19(23-13-15)24-9-7-20(8-10-24)11-16-5-3-4-6-17(16)14-21-18(20)25/h3-6,12-13H,2,7-11,14H2,1H3,(H,21,25)
InChIKeySSTWWAMJSOMAGP-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.50
Rot. Bonds2

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

1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 97415799) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID97415799
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one
SMILESCCc1cnc(N2CCC3(CC2)Cc2ccccc2CNC3=O)nc1
InChIInChI=1S/C20H24N4O/c1-2-15-12-22-19(23-13-15)24-9-7-20(8-10-24)11-16-5-3-4-6-17(16)14-21-18(20)25/h3-6,12-13H,2,7-11,14H2,1H3,(H,21,25)
InChIKeySSTWWAMJSOMAGP-UHFFFAOYSA-N
XLogP2.50
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one (CID 97415799) is 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is CCc1cnc(N2CCC3(CC2)Cc2ccccc2CNC3=O)nc1.
What is the InChIKey of 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is SSTWWAMJSOMAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-2-15-12-22-19(23-13-15)24-9-7-20(8-10-24)11-16-5-3-4-6-17(16)14-21-18(20)25/h3-6,12-13H,2,7-11,14H2,1H3,(H,21,25).
What are the key properties of 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one?
1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 336.44 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-ethylpyrimidin-2-yl)spiro[2,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 97415799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).