(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H30N4O3 — CID 126465286

IUPAC(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCO2
InChIInChI=1S/C25H30N4O3/c1-25(31,18-27(2)3)22-9-10-23-20(13-22)16-28(11-12-32-23)24(30)21-14-26-29(17-21)15-19-7-5-4-6-8-19/h4-10,13-14,17,31H,11-12,15-16,18H2,1-3H3
InChIKeyCPZUSTIIGICERO-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.74
Rot. Bonds6

About (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 126465286) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID126465286
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCN(C)CC(C)(O)c1ccc2c(c1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCO2
InChIInChI=1S/C25H30N4O3/c1-25(31,18-27(2)3)22-9-10-23-20(13-22)16-28(11-12-32-23)24(30)21-14-26-29(17-21)15-19-7-5-4-6-8-19/h4-10,13-14,17,31H,11-12,15-16,18H2,1-3H3
InChIKeyCPZUSTIIGICERO-UHFFFAOYSA-N
XLogP2.74
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806
1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
CID 126464373
(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341466
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42192849
(1-benzylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 42470460
(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341909
1-(dimethylamino)-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166442
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(1-benzylpyrazol-4-yl)methanone
CID 74243991
1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 118756065
1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166452

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 126465286) is (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CN(C)CC(C)(O)c1ccc2c(c1)CN(C(=O)c1cnn(Cc3ccccc3)c1)CCO2.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is CPZUSTIIGICERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(31,18-27(2)3)22-9-10-23-20(13-22)16-28(11-12-32-23)24(30)21-14-26-29(17-21)15-19-7-5-4-6-8-19/h4-10,13-14,17,31H,11-12,15-16,18H2,1-3H3.
What are the key properties of (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 434.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 126465286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).