4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C14H21F3N2O3 — CID 155828965

IUPAC4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(C(C)C)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O.C2HF3O2/c1-10(2)14-7-11-5-4-6-13(11)8-12(9-14)15-3;3-2(4,5)1(6)7/h4-6,10,12H,7-9H2,1-3H3;(H,6,7)
InChIKeyJJSQBUVNCPWRSR-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.36
Rot. Bonds2

About 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155828965) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155828965
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(C(C)C)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O.C2HF3O2/c1-10(2)14-7-11-5-4-6-13(11)8-12(9-14)15-3;3-2(4,5)1(6)7/h4-6,10,12H,7-9H2,1-3H3;(H,6,7)
InChIKeyJJSQBUVNCPWRSR-UHFFFAOYSA-N
XLogP2.36
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155828965) is 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COC1CN(C(C)C)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is JJSQBUVNCPWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.C2HF3O2/c1-10(2)14-7-11-5-4-6-13(11)8-12(9-14)15-3;3-2(4,5)1(6)7/h4-6,10,12H,7-9H2,1-3H3;(H,6,7).
What are the key properties of 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 322.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).