4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine

C20H24N2O2 — CID 25123076

IUPAC4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CN2CCOc3ccc(N4CCOCC4)cc3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-4-17(5-3-1)15-21-8-13-24-20-7-6-19(14-18(20)16-21)22-9-11-23-12-10-22/h1-7,14H,8-13,15-16H2
InChIKeyIMMKIRXVJVMZDR-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.92
Rot. Bonds3

About 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 25123076) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID25123076
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc(CN2CCOc3ccc(N4CCOCC4)cc3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-4-17(5-3-1)15-21-8-13-24-20-7-6-19(14-18(20)16-21)22-9-11-23-12-10-22/h1-7,14H,8-13,15-16H2
InChIKeyIMMKIRXVJVMZDR-UHFFFAOYSA-N
XLogP2.92
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1,3-oxazolidin-2-one
CID 56941756
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
2-[11-[(4-morpholin-4-ylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
CID 110069773
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
4-(4-benzylphenyl)morpholine
CID 11514364
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 25123076) is 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc(CN2CCOc3ccc(N4CCOCC4)cc3C2)cc1.
What is the InChIKey of 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IMMKIRXVJVMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-2-4-17(5-3-1)15-21-8-13-24-20-7-6-19(14-18(20)16-21)22-9-11-23-12-10-22/h1-7,14H,8-13,15-16H2.
What are the key properties of 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 324.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 25123076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).