1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

C22H28N4O2 — CID 131682677

IUPAC1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCC(C)N1Cc2ccccc2CC2(CCN(C(=O)c3ccnn3C)CC2)C1=O
InChIInChI=1S/C22H28N4O2/c1-16(2)26-15-18-7-5-4-6-17(18)14-22(21(26)28)9-12-25(13-10-22)20(27)19-8-11-23-24(19)3/h4-8,11,16H,9-10,12-15H2,1-3H3
InChIKeyDDSSJXZPZCJDNN-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.64
Rot. Bonds2

About 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one

1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (PubChem CID 131682677) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
PubChem CID131682677
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
SMILESCC(C)N1Cc2ccccc2CC2(CCN(C(=O)c3ccnn3C)CC2)C1=O
InChIInChI=1S/C22H28N4O2/c1-16(2)26-15-18-7-5-4-6-17(18)14-22(21(26)28)9-12-25(13-10-22)20(27)19-8-11-23-24(19)3/h4-8,11,16H,9-10,12-15H2,1-3H3
InChIKeyDDSSJXZPZCJDNN-UHFFFAOYSA-N
XLogP2.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one (CID 131682677) is 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is CC(C)N1Cc2ccccc2CC2(CCN(C(=O)c3ccnn3C)CC2)C1=O.
What is the InChIKey of 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
The InChIKey is DDSSJXZPZCJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(2)26-15-18-7-5-4-6-17(18)14-22(21(26)28)9-12-25(13-10-22)20(27)19-8-11-23-24(19)3/h4-8,11,16H,9-10,12-15H2,1-3H3.
What are the key properties of 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one?
1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one has a molecular weight of 380.49 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one is sourced from PubChem (CID 131682677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).