(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C17H15IN2 — CID 98421337

IUPAC(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@H](c3ccccc3)N12
InChIInChI=1S/C17H15IN2/c1-11-19-15(12-7-9-14(18)10-8-12)17-16(20(11)17)13-5-3-2-4-6-13/h2-11,16-17H,1H3/t11-,16+,17+,20?/m1/s1
InChIKeyCPXNFDWHWPLKFR-BOYGEHRKSA-N
MW374.23 g/mol
LogP3.87
Rot. Bonds2

About (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 98421337) has the molecular formula C17H15IN2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID98421337
Molecular FormulaC17H15IN2
Molecular Weight374.23 g/mol
Exact Mass374.03
IUPAC Name(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESC[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@H](c3ccccc3)N12
InChIInChI=1S/C17H15IN2/c1-11-19-15(12-7-9-14(18)10-8-12)17-16(20(11)17)13-5-3-2-4-6-13/h2-11,16-17H,1H3/t11-,16+,17+,20?/m1/s1
InChIKeyCPXNFDWHWPLKFR-BOYGEHRKSA-N
XLogP3.87
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 98421337) is (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is C[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@H](c3ccccc3)N12.
What is the InChIKey of (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is CPXNFDWHWPLKFR-BOYGEHRKSA-N. The full InChI is InChI=1S/C17H15IN2/c1-11-19-15(12-7-9-14(18)10-8-12)17-16(20(11)17)13-5-3-2-4-6-13/h2-11,16-17H,1H3/t11-,16+,17+,20?/m1/s1.
What are the key properties of (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 374.23 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-4-(4-iodophenyl)-2-methyl-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 98421337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).