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

C24H26F3N3O4 — CID 155868689

IUPAC1-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
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(Cc3ccccn3)C(=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O2.C2HF3O2/c1-17(26)25-14-11-22(18-7-3-2-4-8-18)10-13-24(21(27)15-20(22)25)16-19-9-5-6-12-23-19;3-2(4,5)1(6)7/h2-9,12,20H,10-11,13-16H2,1H3;(H,6,7)
InChIKeyBOSBYAYUNXGCEM-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.40
Rot. Bonds3

About 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

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 (PubChem CID 155868689) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155868689
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name1-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
SMILESCC(=O)N1CCC2(c3ccccc3)CCN(Cc3ccccn3)C(=O)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N3O2.C2HF3O2/c1-17(26)25-14-11-22(18-7-3-2-4-8-18)10-13-24(21(27)15-20(22)25)16-19-9-5-6-12-23-19;3-2(4,5)1(6)7/h2-9,12,20H,10-11,13-16H2,1H3;(H,6,7)
InChIKeyBOSBYAYUNXGCEM-UHFFFAOYSA-N
XLogP3.40
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
2-(pyridin-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745254
2-(cyclopropylmethyl)-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155843233
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC2(c3ccccc3)CCN(Cc3ccccn3)C(=O)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BOSBYAYUNXGCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C2HF3O2/c1-17(26)25-14-11-22(18-7-3-2-4-8-18)10-13-24(21(27)15-20(22)25)16-19-9-5-6-12-23-19;3-2(4,5)1(6)7/h2-9,12,20H,10-11,13-16H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 477.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155868689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).