5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one

C23H22N2O2 — CID 164683056

IUPAC5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)N(CCNCc1ccccc1)C(=O)c1ccccc1O2
InChIInChI=1S/C23H22N2O2/c1-17-11-12-22-20(15-17)25(14-13-24-16-18-7-3-2-4-8-18)23(26)19-9-5-6-10-21(19)27-22/h2-12,15,24H,13-14,16H2,1H3
InChIKeyQQRJGDTWJMCVTJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.54
Rot. Bonds5

About 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one

5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 164683056) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID164683056
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)N(CCNCc1ccccc1)C(=O)c1ccccc1O2
InChIInChI=1S/C23H22N2O2/c1-17-11-12-22-20(15-17)25(14-13-24-16-18-7-3-2-4-8-18)23(26)19-9-5-6-10-21(19)27-22/h2-12,15,24H,13-14,16H2,1H3
InChIKeyQQRJGDTWJMCVTJ-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052
N-benzyl-4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)butanamide
CID 20909169
2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 164683048
3-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 46275520
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
CID 53037539
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
6,12-dimethyl-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one
CID 164683082
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
CID 174190215
4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide
CID 20909195
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)benzamide
CID 46394437
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889368

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one (CID 164683056) is 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)N(CCNCc1ccccc1)C(=O)c1ccccc1O2.
What is the InChIKey of 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is QQRJGDTWJMCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-17-11-12-22-20(15-17)25(14-13-24-16-18-7-3-2-4-8-18)23(26)19-9-5-6-10-21(19)27-22/h2-12,15,24H,13-14,16H2,1H3.
What are the key properties of 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one?
5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 358.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 164683056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).