(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C22H16ClFN2 — CID 15128757

IUPAC(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESFc1ccccc1[C@@H]1N=C(c2ccccc2)[C@@H]2[C@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C22H16ClFN2/c23-16-12-10-15(11-13-16)20-21-19(14-6-2-1-3-7-14)25-22(26(20)21)17-8-4-5-9-18(17)24/h1-13,20-22H/t20-,21+,22+,26?/m0/s1
InChIKeyTWVYVKZRLPZUNO-FPEVGPDVSA-N
MW362.84 g/mol
LogP5.41
Rot. Bonds3

About (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 15128757) has the molecular formula C22H16ClFN2 and a molecular weight of 362.84 g/mol. Its IUPAC name is (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID15128757
Molecular FormulaC22H16ClFN2
Molecular Weight362.84 g/mol
Exact Mass362.10
IUPAC Name(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESFc1ccccc1[C@@H]1N=C(c2ccccc2)[C@@H]2[C@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C22H16ClFN2/c23-16-12-10-15(11-13-16)20-21-19(14-6-2-1-3-7-14)25-22(26(20)21)17-8-4-5-9-18(17)24/h1-13,20-22H/t20-,21+,22+,26?/m0/s1
InChIKeyTWVYVKZRLPZUNO-FPEVGPDVSA-N
XLogP5.41
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.84
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 15128757) is (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is Fc1ccccc1[C@@H]1N=C(c2ccccc2)[C@@H]2[C@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is TWVYVKZRLPZUNO-FPEVGPDVSA-N. The full InChI is InChI=1S/C22H16ClFN2/c23-16-12-10-15(11-13-16)20-21-19(14-6-2-1-3-7-14)25-22(26(20)21)17-8-4-5-9-18(17)24/h1-13,20-22H/t20-,21+,22+,26?/m0/s1.
What are the key properties of (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 362.84 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-(4-chlorophenyl)-2-(2-fluorophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 15128757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).