ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine

C20H37NO — CID 54278452

IUPACethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine
SMILESCC.CC.CN1C(C)(C)c2ccccc2OC(C)(C)C1(C)C
InChIInChI=1S/C16H25NO.2C2H6/c1-14(2)12-10-8-9-11-13(12)18-16(5,6)15(3,4)17(14)7;2*1-2/h8-11H,1-7H3;2*1-2H3
InChIKeyRPBUPKRJLBNQRI-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.86
Rot. Bonds

About ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine

ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine (PubChem CID 54278452) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine.

Molecular Properties

Compound Nameethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine
PubChem CID54278452
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Nameethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine
SMILESCC.CC.CN1C(C)(C)c2ccccc2OC(C)(C)C1(C)C
InChIInChI=1S/C16H25NO.2C2H6/c1-14(2)12-10-8-9-11-13(12)18-16(5,6)15(3,4)17(14)7;2*1-2/h8-11H,1-7H3;2*1-2H3
InChIKeyRPBUPKRJLBNQRI-UHFFFAOYSA-N
XLogP5.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine?
The IUPAC name of ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine (CID 54278452) is ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine.
What is the SMILES notation for ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine?
The canonical SMILES for ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine is CC.CC.CN1C(C)(C)c2ccccc2OC(C)(C)C1(C)C.
What is the InChIKey of ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine?
The InChIKey is RPBUPKRJLBNQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.2C2H6/c1-14(2)12-10-8-9-11-13(12)18-16(5,6)15(3,4)17(14)7;2*1-2/h8-11H,1-7H3;2*1-2H3.
What are the key properties of ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine?
ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine has a molecular weight of 307.52 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine is sourced from PubChem (CID 54278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).