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

C20H29F5N2O4 — CID 127022437

IUPAC[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(F)(F)C1)N1C[C@@H]2CN(CC3CCCC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28F2N2O2.C2HF3O2/c19-18(20)7-14(8-18)17(23)22-11-15-10-21(5-6-24-16(15)12-22)9-13-3-1-2-4-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyDWPKZIYXRWPYNU-IDVLALEDSA-N
MW456.45 g/mol
LogP3.01
Rot. Bonds3

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

[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022437) has the molecular formula C20H29F5N2O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022437
Molecular FormulaC20H29F5N2O4
Molecular Weight456.45 g/mol
Exact Mass456.20
IUPAC Name[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(F)(F)C1)N1C[C@@H]2CN(CC3CCCC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28F2N2O2.C2HF3O2/c19-18(20)7-14(8-18)17(23)22-11-15-10-21(5-6-24-16(15)12-22)9-13-3-1-2-4-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyDWPKZIYXRWPYNU-IDVLALEDSA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid (CID 127022437) is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CC(F)(F)C1)N1C[C@@H]2CN(CC3CCCC3)CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DWPKZIYXRWPYNU-IDVLALEDSA-N. The full InChI is InChI=1S/C18H28F2N2O2.C2HF3O2/c19-18(20)7-14(8-18)17(23)22-11-15-10-21(5-6-24-16(15)12-22)9-13-3-1-2-4-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,3-difluorocyclobutyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).