(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid

C19H26ClF3N2O4 — CID 155838962

IUPAC(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O2.C2HF3O2/c1-13-15(7-8-19(2)3)12-22-10-9-20(13)17(21)14-5-4-6-16(18)11-14;3-2(4,5)1(6)7/h4-6,11,13,15H,7-10,12H2,1-3H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyYZWAAFQQFUNIGS-NQQJLSKUSA-N
MW438.87 g/mol
LogP3.40
Rot. Bonds4

About (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid

(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838962) has the molecular formula C19H26ClF3N2O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155838962
Molecular FormulaC19H26ClF3N2O4
Molecular Weight438.87 g/mol
Exact Mass438.15
IUPAC Name(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O2.C2HF3O2/c1-13-15(7-8-19(2)3)12-22-10-9-20(13)17(21)14-5-4-6-16(18)11-14;3-2(4,5)1(6)7/h4-6,11,13,15H,7-10,12H2,1-3H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyYZWAAFQQFUNIGS-NQQJLSKUSA-N
XLogP3.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155838962) is (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid is C[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YZWAAFQQFUNIGS-NQQJLSKUSA-N. The full InChI is InChI=1S/C17H25ClN2O2.C2HF3O2/c1-13-15(7-8-19(2)3)12-22-10-9-20(13)17(21)14-5-4-6-16(18)11-14;3-2(4,5)1(6)7/h4-6,11,13,15H,7-10,12H2,1-3H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid?
(3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.87 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).