1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one

C22H30N4O2 — CID 92606788

IUPAC1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCN(C)C1CCC2(CC1)CN(C(=O)CCn1cccn1)Cc1ccccc1O2
InChIInChI=1S/C22H30N4O2/c1-24(2)19-8-11-22(12-9-19)17-25(16-18-6-3-4-7-20(18)28-22)21(27)10-15-26-14-5-13-23-26/h3-7,13-14,19H,8-12,15-17H2,1-2H3
InChIKeySUMRLIZKWIMXKP-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.94
Rot. Bonds4

About 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one

1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 92606788) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID92606788
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCN(C)C1CCC2(CC1)CN(C(=O)CCn1cccn1)Cc1ccccc1O2
InChIInChI=1S/C22H30N4O2/c1-24(2)19-8-11-22(12-9-19)17-25(16-18-6-3-4-7-20(18)28-22)21(27)10-15-26-14-5-13-23-26/h3-7,13-14,19H,8-12,15-17H2,1-2H3
InChIKeySUMRLIZKWIMXKP-UHFFFAOYSA-N
XLogP2.94
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one (CID 92606788) is 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one is CN(C)C1CCC2(CC1)CN(C(=O)CCn1cccn1)Cc1ccccc1O2.
What is the InChIKey of 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is SUMRLIZKWIMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24(2)19-8-11-22(12-9-19)17-25(16-18-6-3-4-7-20(18)28-22)21(27)10-15-26-14-5-13-23-26/h3-7,13-14,19H,8-12,15-17H2,1-2H3.
What are the key properties of 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one?
1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 92606788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).