(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione

C20H18F2N2O3 — CID 11462899

IUPAC(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCN1C(=O)N(C)[C@H]2OC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@@]2(C)C1=O
InChIInChI=1S/C20H18F2N2O3/c1-19-16(25)23(2)18(26)24(3)17(19)27-20(19,12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,17H,1-3H3/t17-,19-/m0/s1
InChIKeyWSTMCMNXWSSEOM-HKUYNNGSSA-N
MW372.37 g/mol
LogP3.09
Rot. Bonds2

About (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione

(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione (PubChem CID 11462899) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione.

Molecular Properties

Compound Name(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
PubChem CID11462899
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCN1C(=O)N(C)[C@H]2OC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@@]2(C)C1=O
InChIInChI=1S/C20H18F2N2O3/c1-19-16(25)23(2)18(26)24(3)17(19)27-20(19,12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,17H,1-3H3/t17-,19-/m0/s1
InChIKeyWSTMCMNXWSSEOM-HKUYNNGSSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The IUPAC name of (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione (CID 11462899) is (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione.
What is the SMILES notation for (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The canonical SMILES for (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione is CN1C(=O)N(C)[C@H]2OC(c3ccc(F)cc3)(c3ccc(F)cc3)[C@@]2(C)C1=O.
What is the InChIKey of (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The InChIKey is WSTMCMNXWSSEOM-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c1-19-16(25)23(2)18(26)24(3)17(19)27-20(19,12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,17H,1-3H3/t17-,19-/m0/s1.
What are the key properties of (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
(1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione has a molecular weight of 372.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7,7-bis(4-fluorophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione is sourced from PubChem (CID 11462899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).