1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

C25H35F3N4O5 — CID 155862765

IUPAC1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O3.C2HF3O2/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20;3-2(4,5)1(6)7/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3;(H,6,7)/t19-,23-;/m0./s1
InChIKeyVHGUIWAHHUVZPX-ZWHLOQRUSA-N
MW528.57 g/mol
LogP2.66
Rot. Bonds4

About 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155862765) has the molecular formula C25H35F3N4O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155862765
Molecular FormulaC25H35F3N4O5
Molecular Weight528.57 g/mol
Exact Mass528.26
IUPAC Name1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O3.C2HF3O2/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20;3-2(4,5)1(6)7/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3;(H,6,7)/t19-,23-;/m0./s1
InChIKeyVHGUIWAHHUVZPX-ZWHLOQRUSA-N
XLogP2.66
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
CID 97404001
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 98777301
(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
CID 97378921
ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 171673301
[(3aS,8aR)-5-(furan-3-ylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841955
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
1'-(3-methylbutanoyl)-N-phenylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171705435
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (CID 155862765) is 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VHGUIWAHHUVZPX-ZWHLOQRUSA-N. The full InChI is InChI=1S/C23H34N4O3.C2HF3O2/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20;3-2(4,5)1(6)7/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3;(H,6,7)/t19-,23-;/m0./s1.
What are the key properties of 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 528.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).