(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H19FN2O4S — CID 97366110

IUPAC(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c16-11-2-1-7-17-15(11)22-13-6-5-12-14(13)21-9-8-18(12)23(19,20)10-3-4-10/h1-2,7,10,12-14H,3-6,8-9H2/t12-,13-,14+/m0/s1
InChIKeyRGRLUGGQUFAKFV-MELADBBJSA-N
MW342.39 g/mol
LogP1.32
Rot. Bonds4

About (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97366110) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97366110
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c16-11-2-1-7-17-15(11)22-13-6-5-12-14(13)21-9-8-18(12)23(19,20)10-3-4-10/h1-2,7,10,12-14H,3-6,8-9H2/t12-,13-,14+/m0/s1
InChIKeyRGRLUGGQUFAKFV-MELADBBJSA-N
XLogP1.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97366110) is (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is O=S(=O)(C1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21.
What is the InChIKey of (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is RGRLUGGQUFAKFV-MELADBBJSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c16-11-2-1-7-17-15(11)22-13-6-5-12-14(13)21-9-8-18(12)23(19,20)10-3-4-10/h1-2,7,10,12-14H,3-6,8-9H2/t12-,13-,14+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 342.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-cyclopropylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97366110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).