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

C17H23FN2O3S — CID 97420211

IUPAC(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S/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/h3-6,13-14,17H,1-2,7-12H2/t14-,17+/m0/s1
InChIKeyKXGUCBBOVBNFCA-WMLDXEAASA-N
MW354.45 g/mol
LogP1.56
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

(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420211) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 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.

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
PubChem CID97420211
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
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
SMILESO=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C17H23FN2O3S/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/h3-6,13-14,17H,1-2,7-12H2/t14-,17+/m0/s1
InChIKeyKXGUCBBOVBNFCA-WMLDXEAASA-N
XLogP1.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine 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?
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 (CID 97420211) is (5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
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?
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 is 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?
The InChIKey is KXGUCBBOVBNFCA-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23FN2O3S/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/h3-6,13-14,17H,1-2,7-12H2/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?
(5aS,8aS)-4-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 354.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 97420211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).