7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid

C24H36F3N3O3 — CID 155861692

IUPAC7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(c3ccccc3)CCC(=O)N(CCN(C)C)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.C2HF3O2/c1-18(2)16-24-13-12-22(19-8-6-5-7-9-19)11-10-21(26)25(17-20(22)24)15-14-23(3)4;3-2(4,5)1(6)7/h5-9,18,20H,10-17H2,1-4H3;(H,6,7)
InChIKeyYYVSGBLPJXVKNX-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.47
Rot. Bonds6

About 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid

7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 155861692) has the molecular formula C24H36F3N3O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
PubChem CID155861692
Molecular FormulaC24H36F3N3O3
Molecular Weight471.56 g/mol
Exact Mass471.27
IUPAC Name7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(c3ccccc3)CCC(=O)N(CCN(C)C)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O.C2HF3O2/c1-18(2)16-24-13-12-22(19-8-6-5-7-9-19)11-10-21(26)25(17-20(22)24)15-14-23(3)4;3-2(4,5)1(6)7/h5-9,18,20H,10-17H2,1-4H3;(H,6,7)
InChIKeyYYVSGBLPJXVKNX-UHFFFAOYSA-N
XLogP3.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 97404291
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
3-[[(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836487
(3S)-1-[2-(dimethylamino)ethyl]-N-(3,3-diphenylpropyl)-6-oxopiperidine-3-carboxamide
CID 42395118
1-acetyl-3a-phenyl-6-(pyridin-2-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one;2,2,2-trifluoroacetic acid
CID 155868689
2-[2-(dimethylamino)ethyl]-8-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155835342
N-benzyl-2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72916067

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid (CID 155861692) is 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(c3ccccc3)CCC(=O)N(CCN(C)C)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is YYVSGBLPJXVKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O.C2HF3O2/c1-18(2)16-24-13-12-22(19-8-6-5-7-9-19)11-10-21(26)25(17-20(22)24)15-14-23(3)4;3-2(4,5)1(6)7/h5-9,18,20H,10-17H2,1-4H3;(H,6,7).
What are the key properties of 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid?
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).