(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

C15H20FNO3S — CID 53315623

IUPAC(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3S/c16-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)20-8-9-21(17,18)19/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15-/m0/s1
InChIKeyKQVOKHSPZCHFOH-GJZGRUSLSA-N
MW313.39 g/mol
LogP2.30
Rot. Bonds2

About (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide

(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (PubChem CID 53315623) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.

Molecular Properties

Compound Name(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
PubChem CID53315623
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
SMILESO=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO3S/c16-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)20-8-9-21(17,18)19/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15-/m0/s1
InChIKeyKQVOKHSPZCHFOH-GJZGRUSLSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The IUPAC name of (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide (CID 53315623) is (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide.
What is the SMILES notation for (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The canonical SMILES for (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1cccc(F)c1.
What is the InChIKey of (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
The InChIKey is KQVOKHSPZCHFOH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20FNO3S/c16-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)20-8-9-21(17,18)19/h3-5,10,14-15H,1-2,6-9,11H2/t14-,15-/m0/s1.
What are the key properties of (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide?
(5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide has a molecular weight of 313.39 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-1-[(3-fluorophenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide is sourced from PubChem (CID 53315623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).