(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C18H12F4N2O — CID 162617324

IUPAC(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)[C@@H]2C[C@H]12
InChIInChI=1S/C18H12F4N2O/c19-11-5-6-12(15(7-11)18(20,21)22)9-1-3-10(4-2-9)16-13-8-14(13)17(25)24-23-16/h1-7,13-14H,8H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyAOLPBYPSWAIXKE-KGLIPLIRSA-N
MW348.30 g/mol
LogP3.98
Rot. Bonds2

About (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 162617324) has the molecular formula C18H12F4N2O and a molecular weight of 348.30 g/mol. Its IUPAC name is (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID162617324
Molecular FormulaC18H12F4N2O
Molecular Weight348.30 g/mol
Exact Mass348.09
IUPAC Name(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)[C@@H]2C[C@H]12
InChIInChI=1S/C18H12F4N2O/c19-11-5-6-12(15(7-11)18(20,21)22)9-1-3-10(4-2-9)16-13-8-14(13)17(25)24-23-16/h1-7,13-14H,8H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyAOLPBYPSWAIXKE-KGLIPLIRSA-N
XLogP3.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 162617324) is (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(-c3ccc(F)cc3C(F)(F)F)cc2)[C@@H]2C[C@H]12.
What is the InChIKey of (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is AOLPBYPSWAIXKE-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H12F4N2O/c19-11-5-6-12(15(7-11)18(20,21)22)9-1-3-10(4-2-9)16-13-8-14(13)17(25)24-23-16/h1-7,13-14H,8H2,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 348.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 162617324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).