3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine

C21H19NO — CID 129207744

IUPAC3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine
SMILESCc1ccc2c(c1)OC(C)c1ccccc1N2c1ccccc1
InChIInChI=1S/C21H19NO/c1-15-12-13-20-21(14-15)23-16(2)18-10-6-7-11-19(18)22(20)17-8-4-3-5-9-17/h3-14,16H,1-2H3
InChIKeyBBPGAXZJFPKWFG-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.92
Rot. Bonds1

About 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine

3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine (PubChem CID 129207744) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine.

Molecular Properties

Compound Name3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine
PubChem CID129207744
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine
SMILESCc1ccc2c(c1)OC(C)c1ccccc1N2c1ccccc1
InChIInChI=1S/C21H19NO/c1-15-12-13-20-21(14-15)23-16(2)18-10-6-7-11-19(18)22(20)17-8-4-3-5-9-17/h3-14,16H,1-2H3
InChIKeyBBPGAXZJFPKWFG-UHFFFAOYSA-N
XLogP5.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-methyl-5-phenylpyrido[2,3-b][1,4]benzoxazine
CID 135159479
8-methyl-5-phenylpyrido[3,4-b][1,4]benzoxazine
CID 135159317
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
3,7-dimethyl-10-(2-phenylphenyl)phenoxazine
CID 59573736
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
3-methyl-9-phenylcarbazole;9-(4-methylphenyl)carbazole;3-methyl-10-phenylphenoxazine;10-(4-methylphenyl)phenoxazine
CID 163970379
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
ethane;10-phenylphenoxazine
CID 123756019
3,6,8-trimethyl-6H-benzo[c]chromene
CID 59449406
11-methyl-8,14-diphenyl-18,20-dioxa-8,14-diazahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2,4,6,9(24),10,12,15,17(21),22-nonaene
CID 171049553
5-methyl-1-phenyl-3-(trifluoromethyl)-3H-indol-2-one
CID 174878770

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine?
The IUPAC name of 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine (CID 129207744) is 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine.
What is the SMILES notation for 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine?
The canonical SMILES for 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine is Cc1ccc2c(c1)OC(C)c1ccccc1N2c1ccccc1.
What is the InChIKey of 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine?
The InChIKey is BBPGAXZJFPKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-15-12-13-20-21(14-15)23-16(2)18-10-6-7-11-19(18)22(20)17-8-4-3-5-9-17/h3-14,16H,1-2H3.
What are the key properties of 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine?
3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine has a molecular weight of 301.39 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-11-phenyl-6H-benzo[b][4,1]benzoxazepine is sourced from PubChem (CID 129207744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).