(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C15H17FN2O4S — CID 154819594

IUPAC(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C1C[C@H]2N(S(=O)(=O)c3ccc(F)cc3)CC[C@]23OCCCN13
InChIInChI=1S/C15H17FN2O4S/c16-11-2-4-12(5-3-11)23(20,21)18-8-6-15-13(18)10-14(19)17(15)7-1-9-22-15/h2-5,13H,1,6-10H2/t13-,15+/m1/s1
InChIKeyDLIDEVBRQBFDRI-HIFRSBDPSA-N
MW340.38 g/mol
LogP0.94
Rot. Bonds2

About (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154819594) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154819594
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C1C[C@H]2N(S(=O)(=O)c3ccc(F)cc3)CC[C@]23OCCCN13
InChIInChI=1S/C15H17FN2O4S/c16-11-2-4-12(5-3-11)23(20,21)18-8-6-15-13(18)10-14(19)17(15)7-1-9-22-15/h2-5,13H,1,6-10H2/t13-,15+/m1/s1
InChIKeyDLIDEVBRQBFDRI-HIFRSBDPSA-N
XLogP0.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154819594) is (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C1C[C@H]2N(S(=O)(=O)c3ccc(F)cc3)CC[C@]23OCCCN13.
What is the InChIKey of (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is DLIDEVBRQBFDRI-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c16-11-2-4-12(5-3-11)23(20,21)18-8-6-15-13(18)10-14(19)17(15)7-1-9-22-15/h2-5,13H,1,6-10H2/t13-,15+/m1/s1.
What are the key properties of (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 340.38 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(4-fluorophenyl)sulfonyl-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154819594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).