(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone

C21H26N4O2 — CID 97401450

IUPAC(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone
SMILESCC(C)N1CCOC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21
InChIInChI=1S/C21H26N4O2/c1-16(2)25-13-14-27-21(18-5-3-4-6-19(18)25)8-11-24(12-9-21)20(26)17-7-10-22-23-15-17/h3-7,10,15-16H,8-9,11-14H2,1-2H3
InChIKeyITMGEVFSUVGDFT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.85
Rot. Bonds2

About (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone

(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone (PubChem CID 97401450) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone
PubChem CID97401450
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone
SMILESCC(C)N1CCOC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21
InChIInChI=1S/C21H26N4O2/c1-16(2)25-13-14-27-21(18-5-3-4-6-19(18)25)8-11-24(12-9-21)20(26)17-7-10-22-23-15-17/h3-7,10,15-16H,8-9,11-14H2,1-2H3
InChIKeyITMGEVFSUVGDFT-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone?
The IUPAC name of (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone (CID 97401450) is (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone.
What is the SMILES notation for (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone?
The canonical SMILES for (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone is CC(C)N1CCOC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21.
What is the InChIKey of (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone?
The InChIKey is ITMGEVFSUVGDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16(2)25-13-14-27-21(18-5-3-4-6-19(18)25)8-11-24(12-9-21)20(26)17-7-10-22-23-15-17/h3-7,10,15-16H,8-9,11-14H2,1-2H3.
What are the key properties of (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone?
(1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone has a molecular weight of 366.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylspiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1'-yl)-pyridazin-4-ylmethanone is sourced from PubChem (CID 97401450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).