4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one

C23H19N3O2 — CID 159269622

IUPAC4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one
SMILESO=C1NC(Cc2ccccc2)Cc2cc3c(cc2O1)CN=C3c1ccncc1
InChIInChI=1S/C23H19N3O2/c27-23-26-19(10-15-4-2-1-3-5-15)11-17-12-20-18(13-21(17)28-23)14-25-22(20)16-6-8-24-9-7-16/h1-9,12-13,19H,10-11,14H2,(H,26,27)
InChIKeyDZTOBXGGTQLIJB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.69
Rot. Bonds3

About 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one

4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one (PubChem CID 159269622) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one.

Molecular Properties

Compound Name4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one
PubChem CID159269622
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one
SMILESO=C1NC(Cc2ccccc2)Cc2cc3c(cc2O1)CN=C3c1ccncc1
InChIInChI=1S/C23H19N3O2/c27-23-26-19(10-15-4-2-1-3-5-15)11-17-12-20-18(13-21(17)28-23)14-25-22(20)16-6-8-24-9-7-16/h1-9,12-13,19H,10-11,14H2,(H,26,27)
InChIKeyDZTOBXGGTQLIJB-UHFFFAOYSA-N
XLogP3.69
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one with MolForge

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Related Compounds

11-benzyl-6-pyridin-4-yl-12-oxa-2,5-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-13-one
CID 159269623
8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986052
8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986056
benzyl-oxo-(7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indol-2-yl)phosphanium
CID 159538962
lithium (4S)-4-benzyl-1,3-oxazolidin-2-one
CID 21353540
(NZ)-N-[2-phenyl-1-(1-pyridin-4-yl-3,5-dihydrocyclopenta[f]isoindol-6-yl)ethylidene]hydroxylamine
CID 172957272
(7S)-7-benzyl-2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 11529583
4-[(4-phenylphenyl)methyl]-1,3-oxazolidin-2-one
CID 170381802
(2R)-2-benzyl-2,3-dihydro-1H-indole
CID 71608217
(4R)-4-benzyl-5,5-dideuterio-1,3-oxazolidin-2-one
CID 102157327
(5R)-5-benzylpyrrolidin-2-one
CID 740530
(3S,6Z)-3-benzyl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
CID 102189345

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one?
The IUPAC name of 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one (CID 159269622) is 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one.
What is the SMILES notation for 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one?
The canonical SMILES for 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one is O=C1NC(Cc2ccccc2)Cc2cc3c(cc2O1)CN=C3c1ccncc1.
What is the InChIKey of 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one?
The InChIKey is DZTOBXGGTQLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c27-23-26-19(10-15-4-2-1-3-5-15)11-17-12-20-18(13-21(17)28-23)14-25-22(20)16-6-8-24-9-7-16/h1-9,12-13,19H,10-11,14H2,(H,26,27).
What are the key properties of 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one?
4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one is sourced from PubChem (CID 159269622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).