6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

C12H17NO — CID 82229965

IUPAC6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCc1cc(C)c2c(c1C)NCCCO2
InChIInChI=1S/C12H17NO/c1-8-7-9(2)12-11(10(8)3)13-5-4-6-14-12/h7,13H,4-6H2,1-3H3
InChIKeyLHWLZGBRLRTINO-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.81
Rot. Bonds

About 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (PubChem CID 82229965) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
PubChem CID82229965
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCc1cc(C)c2c(c1C)NCCCO2
InChIInChI=1S/C12H17NO/c1-8-7-9(2)12-11(10(8)3)13-5-4-6-14-12/h7,13H,4-6H2,1-3H3
InChIKeyLHWLZGBRLRTINO-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The IUPAC name of 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (CID 82229965) is 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.
What is the SMILES notation for 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The canonical SMILES for 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is Cc1cc(C)c2c(c1C)NCCCO2.
What is the InChIKey of 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The InChIKey is LHWLZGBRLRTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-7-9(2)12-11(10(8)3)13-5-4-6-14-12/h7,13H,4-6H2,1-3H3.
What are the key properties of 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine has a molecular weight of 191.27 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,9-trimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is sourced from PubChem (CID 82229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).