7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H30N4O — CID 126466806

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nn(C)cc1CN1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C25H30N4O/c1-19-24(15-27(2)26-19)18-29-11-12-30-25-8-7-20(13-23(25)17-29)14-28-10-9-21-5-3-4-6-22(21)16-28/h3-8,13,15H,9-12,14,16-18H2,1-2H3
InChIKeyXQDQVXSXFPHHEQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds4

About 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126466806) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126466806
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nn(C)cc1CN1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C25H30N4O/c1-19-24(15-27(2)26-19)18-29-11-12-30-25-8-7-20(13-23(25)17-29)14-28-10-9-21-5-3-4-6-22(21)16-28/h3-8,13,15H,9-12,14,16-18H2,1-2H3
InChIKeyXQDQVXSXFPHHEQ-UHFFFAOYSA-N
XLogP3.68
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 91924339
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
CID 91924341
4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 126855039
4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480492
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26347171
3-[3-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
CID 126466677
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064788
1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074897

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126466806) is 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nn(C)cc1CN1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XQDQVXSXFPHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19-24(15-27(2)26-19)18-29-11-12-30-25-8-7-20(13-23(25)17-29)14-28-10-9-21-5-3-4-6-22(21)16-28/h3-8,13,15H,9-12,14,16-18H2,1-2H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 402.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126466806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).