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

C19H24F4N2O5S — CID 155830288

IUPAC(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S.C2HF3O2/c18-15-3-5-16(6-4-15)24(21,22)20-11-14-10-19(9-13-1-2-13)7-8-23-17(14)12-20;3-2(4,5)1(6)7/h3-6,13-14,17H,1-2,7-12H2;(H,6,7)/t14-,17+;/m0./s1
InChIKeyWBFOXMBZNYTIQR-SQQLFYIASA-N
MW468.47 g/mol
LogP2.19
Rot. Bonds4

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

(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (PubChem CID 155830288) has the molecular formula C19H24F4N2O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
PubChem CID155830288
Molecular FormulaC19H24F4N2O5S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S.C2HF3O2/c18-15-3-5-16(6-4-15)24(21,22)20-11-14-10-19(9-13-1-2-13)7-8-23-17(14)12-20;3-2(4,5)1(6)7/h3-6,13-14,17H,1-2,7-12H2;(H,6,7)/t14-,17+;/m0./s1
InChIKeyWBFOXMBZNYTIQR-SQQLFYIASA-N
XLogP2.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid (CID 155830288) is (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WBFOXMBZNYTIQR-SQQLFYIASA-N. The full InChI is InChI=1S/C17H23FN2O3S.C2HF3O2/c18-15-3-5-16(6-4-15)24(21,22)20-11-14-10-19(9-13-1-2-13)7-8-23-17(14)12-20;3-2(4,5)1(6)7/h3-6,13-14,17H,1-2,7-12H2;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid?
(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 468.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).