2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

C15H17F3N2O3 — CID 67241493

IUPAC2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(c3cc[nH]c13)CN(C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O.C2HF3O2/c1-9-7-12-11(8-15(2)5-6-16-12)10-3-4-14-13(9)10;3-2(4,5)1(6)7/h3-4,7,14H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyLHYCHNZDLDLIAN-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.93
Rot. Bonds

About 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (PubChem CID 67241493) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
PubChem CID67241493
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(c3cc[nH]c13)CN(C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O.C2HF3O2/c1-9-7-12-11(8-15(2)5-6-16-12)10-3-4-14-13(9)10;3-2(4,5)1(6)7/h3-4,7,14H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyLHYCHNZDLDLIAN-UHFFFAOYSA-N
XLogP2.93
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (CID 67241493) is 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is Cc1cc2c(c3cc[nH]c13)CN(C)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is LHYCHNZDLDLIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C2HF3O2/c1-9-7-12-11(8-15(2)5-6-16-12)10-3-4-14-13(9)10;3-2(4,5)1(6)7/h3-4,7,14H,5-6,8H2,1-2H3;(H,6,7).
What are the key properties of 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 330.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67241493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).