(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C15H24N2O4S — CID 97409986

IUPAC(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCc1ccc(CN2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)o1
InChIInChI=1S/C15H24N2O4S/c1-12-3-4-14(21-12)10-16-6-5-13-9-17(22(2,18)19)7-8-20-15(13)11-16/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyHKGPOQORXAOSJE-UKRRQHHQSA-N
MW328.43 g/mol
LogP1.07
Rot. Bonds3

About (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 97409986) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID97409986
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCc1ccc(CN2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)o1
InChIInChI=1S/C15H24N2O4S/c1-12-3-4-14(21-12)10-16-6-5-13-9-17(22(2,18)19)7-8-20-15(13)11-16/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyHKGPOQORXAOSJE-UKRRQHHQSA-N
XLogP1.07
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 97409986) is (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is Cc1ccc(CN2CC[C@@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)o1.
What is the InChIKey of (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is HKGPOQORXAOSJE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-12-3-4-14(21-12)10-16-6-5-13-9-17(22(2,18)19)7-8-20-15(13)11-16/h3-4,13,15H,5-11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 328.43 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 97409986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).