1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

C18H22ClF3N2O3 — CID 155865025

IUPAC1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O.C2HF3O2/c1-11(2)16(20)19-9-13-8-18(15(13)10-19)7-12-5-3-4-6-14(12)17;3-2(4,5)1(6)7/h3-6,11,13,15H,7-10H2,1-2H3;(H,6,7)
InChIKeySMQZHNQJUAZGJP-UHFFFAOYSA-N
MW406.83 g/mol
LogP3.27
Rot. Bonds3

About 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155865025) has the molecular formula C18H22ClF3N2O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155865025
Molecular FormulaC18H22ClF3N2O3
Molecular Weight406.83 g/mol
Exact Mass406.13
IUPAC Name1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21ClN2O.C2HF3O2/c1-11(2)16(20)19-9-13-8-18(15(13)10-19)7-12-5-3-4-6-14(12)17;3-2(4,5)1(6)7/h3-6,11,13,15H,7-10H2,1-2H3;(H,6,7)
InChIKeySMQZHNQJUAZGJP-UHFFFAOYSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (CID 155865025) is 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CC2CN(Cc3ccccc3Cl)C2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SMQZHNQJUAZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.C2HF3O2/c1-11(2)16(20)19-9-13-8-18(15(13)10-19)7-12-5-3-4-6-14(12)17;3-2(4,5)1(6)7/h3-6,11,13,15H,7-10H2,1-2H3;(H,6,7).
What are the key properties of 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).