[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone

C29H30N2O2 — CID 91924341

IUPAC[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1)C1(c2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c32-28(29(13-14-29)26-8-2-1-3-9-26)31-16-17-33-27-11-10-22(18-25(27)21-31)19-30-15-12-23-6-4-5-7-24(23)20-30/h1-11,18H,12-17,19-21H2
InChIKeyZUUQHKUBQSALBG-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.70
Rot. Bonds4

About [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone

[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 91924341) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
PubChem CID91924341
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1)C1(c2ccccc2)CC1
InChIInChI=1S/C29H30N2O2/c32-28(29(13-14-29)26-8-2-1-3-9-26)31-16-17-33-27-11-10-22(18-25(27)21-31)19-30-15-12-23-6-4-5-7-24(23)20-30/h1-11,18H,12-17,19-21H2
InChIKeyZUUQHKUBQSALBG-UHFFFAOYSA-N
XLogP4.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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]-pyrazin-2-ylmethanone
CID 26352839
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126466806
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42483168
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 118755356
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
N-methyl-N-[[4-(2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 90383719
1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone (CID 91924341) is [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone is O=C(N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1)C1(c2ccccc2)CC1.
What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is ZUUQHKUBQSALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-28(29(13-14-29)26-8-2-1-3-9-26)31-16-17-33-27-11-10-22(18-25(27)21-31)19-30-15-12-23-6-4-5-7-24(23)20-30/h1-11,18H,12-17,19-21H2.
What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone?
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 438.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 91924341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).