1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one

C24H28N6O2 — CID 29103258

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CCOc2ccccc2C1
InChIInChI=1S/C24H28N6O2/c31-24(29-14-15-32-22-9-4-3-8-21(22)17-29)10-5-12-30-23(25-26-27-30)18-28-13-11-19-6-1-2-7-20(19)16-28/h1-4,6-9H,5,10-18H2
InChIKeyVLUBAFDRJZOFIN-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.43
Rot. Bonds6

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 29103258) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID29103258
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CCOc2ccccc2C1
InChIInChI=1S/C24H28N6O2/c31-24(29-14-15-32-22-9-4-3-8-21(22)17-29)10-5-12-30-23(25-26-27-30)18-28-13-11-19-6-1-2-7-20(19)16-28/h1-4,6-9H,5,10-18H2
InChIKeyVLUBAFDRJZOFIN-UHFFFAOYSA-N
XLogP2.43
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one with MolForge

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Related Compounds

4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 72896910
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 75100860
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
CID 72846065
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
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
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
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
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 72868747
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one (CID 29103258) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CCOc2ccccc2C1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is VLUBAFDRJZOFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-24(29-14-15-32-22-9-4-3-8-21(22)17-29)10-5-12-30-23(25-26-27-30)18-28-13-11-19-6-1-2-7-20(19)16-28/h1-4,6-9H,5,10-18H2.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 432.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 29103258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).