(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

C19H31F3N4O5 — CID 127022019

IUPAC(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
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)NC)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3.C2HF3O2/c1-3-19-8-5-17(15(22)20-10-12-24-13-11-20)6-9-21(16(23)18-2)7-4-14(17)19;3-2(4,5)1(6)7/h14H,3-13H2,1-2H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyODPGWQULNPKOIX-SATBOSKTSA-N
MW452.47 g/mol
LogP0.99
Rot. Bonds2

About (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

(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 (PubChem CID 127022019) has the molecular formula C19H31F3N4O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022019
Molecular FormulaC19H31F3N4O5
Molecular Weight452.47 g/mol
Exact Mass452.22
IUPAC Name(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
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)NC)CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O3.C2HF3O2/c1-3-19-8-5-17(15(22)20-10-12-24-13-11-20)6-9-21(16(23)18-2)7-4-14(17)19;3-2(4,5)1(6)7/h14H,3-13H2,1-2H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyODPGWQULNPKOIX-SATBOSKTSA-N
XLogP0.99
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
CID 97440850
[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone
CID 97440857
[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155858088
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837117
butane;N-methylmorpholine-4-carboxamide;propane
CID 143336598
1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
CID 97440825
(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
CID 125239924
N-ethyl-4-morpholin-4-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919079
[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022640
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
7-ethyl-N,3-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
CID 118743304
N-methyl-2-[2-(methylamino)acetyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 146624355

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)NC)CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ODPGWQULNPKOIX-SATBOSKTSA-N. The full InChI is InChI=1S/C17H30N4O3.C2HF3O2/c1-3-19-8-5-17(15(22)20-10-12-24-13-11-20)6-9-21(16(23)18-2)7-4-14(17)19;3-2(4,5)1(6)7/h14H,3-13H2,1-2H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 452.47 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127022019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).