1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 118744518

IUPAC1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC2(CC1)Cc1ccccc1CN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-20(2)14-17(23)22-10-8-19(9-11-22)12-15-6-4-5-7-16(15)13-21(3)18(19)24;3-2(4,5)1(6)7/h4-7H,8-14H2,1-3H3;(H,6,7)
InChIKeySVWQOIBOHNAJSV-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.00
Rot. Bonds2

About 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744518) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744518
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC2(CC1)Cc1ccccc1CN(C)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-20(2)14-17(23)22-10-8-19(9-11-22)12-15-6-4-5-7-16(15)13-21(3)18(19)24;3-2(4,5)1(6)7/h4-7H,8-14H2,1-3H3;(H,6,7)
InChIKeySVWQOIBOHNAJSV-UHFFFAOYSA-N
XLogP2.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (CID 118744518) is 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCC2(CC1)Cc1ccccc1CN(C)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is SVWQOIBOHNAJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-20(2)14-17(23)22-10-8-19(9-11-22)12-15-6-4-5-7-16(15)13-21(3)18(19)24;3-2(4,5)1(6)7/h4-7H,8-14H2,1-3H3;(H,6,7).
What are the key properties of 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).