(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C11H9FN2O — CID 99646261

IUPAC(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(F)cc2)[C@H]2C[C@H]12
InChIInChI=1S/C11H9FN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9-/m0/s1
InChIKeyPERUQLYHQFGLSB-IUCAKERBSA-N
MW204.20 g/mol
LogP1.30
Rot. Bonds1

About (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 99646261) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID99646261
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1NN=C(c2ccc(F)cc2)[C@H]2C[C@H]12
InChIInChI=1S/C11H9FN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9-/m0/s1
InChIKeyPERUQLYHQFGLSB-IUCAKERBSA-N
XLogP1.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646260
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 162617324
2-fluoro-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]acetamide
CID 23458565
2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458541
5-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 118734855
3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458535
(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 66966167
(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 125477997
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
3-ethyl-6-[(6S)-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]-3,4-dihydro-1H-quinolin-2-one
CID 70411637

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 99646261) is (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is O=C1NN=C(c2ccc(F)cc2)[C@H]2C[C@H]12.
What is the InChIKey of (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is PERUQLYHQFGLSB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9FN2O/c12-7-3-1-6(2-4-7)10-8-5-9(8)11(15)14-13-10/h1-4,8-9H,5H2,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 204.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 99646261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).