1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

C21H26F4N2O4 — CID 155849798

IUPAC1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1F)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-4-2-1-3-15(17)9-19(23)22-12-16-11-21(10-14-5-6-14)7-8-24-18(16)13-22;3-2(4,5)1(6)7/h1-4,14,16,18H,5-13H2;(H,6,7)/t16-,18+;/m0./s1
InChIKeyMAWDYMSYIQKGSQ-KUGOCAJQSA-N
MW446.44 g/mol
LogP2.57
Rot. Bonds4

About 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849798) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155849798
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1F)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-4-2-1-3-15(17)9-19(23)22-12-16-11-21(10-14-5-6-14)7-8-24-18(16)13-22;3-2(4,5)1(6)7/h1-4,14,16,18H,5-13H2;(H,6,7)/t16-,18+;/m0./s1
InChIKeyMAWDYMSYIQKGSQ-KUGOCAJQSA-N
XLogP2.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155849798) is 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1F)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MAWDYMSYIQKGSQ-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c20-17-4-2-1-3-15(17)9-19(23)22-12-16-11-21(10-14-5-6-14)7-8-24-18(16)13-22;3-2(4,5)1(6)7/h1-4,14,16,18H,5-13H2;(H,6,7)/t16-,18+;/m0./s1.
What are the key properties of 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).