4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

C21H22N2O — CID 46950064

IUPAC4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCc1ccc2cc3c(nc2c1)OC(C)CN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O/c1-15-8-9-18-11-19-14-23(13-17-6-4-3-5-7-17)12-16(2)24-21(19)22-20(18)10-15/h3-11,16H,12-14H2,1-2H3
InChIKeyYXWGLFPPMNLQRO-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.33
Rot. Bonds2

About 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (PubChem CID 46950064) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.

Molecular Properties

Compound Name4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
PubChem CID46950064
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCc1ccc2cc3c(nc2c1)OC(C)CN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O/c1-15-8-9-18-11-19-14-23(13-17-6-4-3-5-7-17)12-16(2)24-21(19)22-20(18)10-15/h3-11,16H,12-14H2,1-2H3
InChIKeyYXWGLFPPMNLQRO-UHFFFAOYSA-N
XLogP4.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,10-dimethyl-4-(2-phenylethyl)-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 43817734
4-benzyl-8-ethyl-2-phenyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 43817754
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
4-benzyl-10-methyl-2-phenyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 43817749
(2S)-4-(furan-2-ylmethyl)-2,10-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 95852130
4-benzyl-2-ethyl-7,10-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 43817724
10-ethyl-2-methyl-4-(3-phenylpropyl)-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 43817737
7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45199873
4-benzyl-8,9-dimethoxy-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
CID 92594461
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The IUPAC name of 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (CID 46950064) is 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.
What is the SMILES notation for 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The canonical SMILES for 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is Cc1ccc2cc3c(nc2c1)OC(C)CN(Cc1ccccc1)C3.
What is the InChIKey of 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The InChIKey is YXWGLFPPMNLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-8-9-18-11-19-14-23(13-17-6-4-3-5-7-17)12-16(2)24-21(19)22-20(18)10-15/h3-11,16H,12-14H2,1-2H3.
What are the key properties of 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline has a molecular weight of 318.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,9-dimethyl-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is sourced from PubChem (CID 46950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).