(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone

C23H24N2O2 — CID 45176515

IUPAC(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
SMILESCCCCC1CN(C(=O)c2cc3ccccc3cn2)Cc2ccccc2O1
InChIInChI=1S/C23H24N2O2/c1-2-3-11-20-16-25(15-19-10-6-7-12-22(19)27-20)23(26)21-13-17-8-4-5-9-18(17)14-24-21/h4-10,12-14,20H,2-3,11,15-16H2,1H3
InChIKeyJVTDLYNLCCKHBI-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.83
Rot. Bonds4

About (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone (PubChem CID 45176515) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone.

Molecular Properties

Compound Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
PubChem CID45176515
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
SMILESCCCCC1CN(C(=O)c2cc3ccccc3cn2)Cc2ccccc2O1
InChIInChI=1S/C23H24N2O2/c1-2-3-11-20-16-25(15-19-10-6-7-12-22(19)27-20)23(26)21-13-17-8-4-5-9-18(17)14-24-21/h4-10,12-14,20H,2-3,11,15-16H2,1H3
InChIKeyJVTDLYNLCCKHBI-UHFFFAOYSA-N
XLogP4.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 45196239
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 45175301
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 42168256
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
2-butyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463826
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882

Frequently Asked Questions

What is the IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone?
The IUPAC name of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone (CID 45176515) is (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone.
What is the SMILES notation for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone?
The canonical SMILES for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone is CCCCC1CN(C(=O)c2cc3ccccc3cn2)Cc2ccccc2O1.
What is the InChIKey of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone?
The InChIKey is JVTDLYNLCCKHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-2-3-11-20-16-25(15-19-10-6-7-12-22(19)27-20)23(26)21-13-17-8-4-5-9-18(17)14-24-21/h4-10,12-14,20H,2-3,11,15-16H2,1H3.
What are the key properties of (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone?
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone has a molecular weight of 360.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone is sourced from PubChem (CID 45176515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).