(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid

C23H32F3N3O4 — CID 127022200

IUPAC(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)Cc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-4-23-14-11-21(20(26)22(2)3)12-15-24(13-10-18(21)23)19(25)16-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,18H,4,10-16H2,1-3H3;(H,6,7)/t18-,21-;/m1./s1
InChIKeyGYKOYIHJPHLOKW-IUFJOMBNSA-N
MW471.52 g/mol
LogP2.65
Rot. Bonds4

About (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022200) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022200
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)Cc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-4-23-14-11-21(20(26)22(2)3)12-15-24(13-10-18(21)23)19(25)16-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,18H,4,10-16H2,1-3H3;(H,6,7)/t18-,21-;/m1./s1
InChIKeyGYKOYIHJPHLOKW-IUFJOMBNSA-N
XLogP2.65
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,8aR)-1-ethyl-6-(3-methoxybenzoyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
CID 97440858
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-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
CID 124783655
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
(3aR,8aR)-1-ethyl-N-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022019
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745942
(3aS,7aR)-1-ethyl-N,N-dimethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 97404291
2-(4-aminophenyl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900175
2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865826

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022200) is (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid is CCN1CC[C@@]2(C(=O)N(C)C)CCN(C(=O)Cc3ccccc3)CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GYKOYIHJPHLOKW-IUFJOMBNSA-N. The full InChI is InChI=1S/C21H31N3O2.C2HF3O2/c1-4-23-14-11-21(20(26)22(2)3)12-15-24(13-10-18(21)23)19(25)16-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,18H,4,10-16H2,1-3H3;(H,6,7)/t18-,21-;/m1./s1.
What are the key properties of (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).