(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27FN2O2 — CID 170615913

IUPAC(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2CCC3CC2N3C)CC1
InChIInChI=1S/C23H27FN2O2/c1-4-15-12-13-26(22(19(15)5-2)16-6-8-17(24)9-7-16)23(27)28-21-11-10-18-14-20(21)25(18)3/h4-9,18,20-22H,1-2,10-14H2,3H3/t18?,20?,21?,22-/m0/s1
InChIKeyCFNIRGINOYPZEU-OUHCFLCTSA-N
MW382.48 g/mol
LogP4.61
Rot. Bonds4

About (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170615913) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170615913
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2CCC3CC2N3C)CC1
InChIInChI=1S/C23H27FN2O2/c1-4-15-12-13-26(22(19(15)5-2)16-6-8-17(24)9-7-16)23(27)28-21-11-10-18-14-20(21)25(18)3/h4-9,18,20-22H,1-2,10-14H2,3H3/t18?,20?,21?,22-/m0/s1
InChIKeyCFNIRGINOYPZEU-OUHCFLCTSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170615913) is (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C(=O)OC2CCC3CC2N3C)CC1.
What is the InChIKey of (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CFNIRGINOYPZEU-OUHCFLCTSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-4-15-12-13-26(22(19(15)5-2)16-6-8-17(24)9-7-16)23(27)28-21-11-10-18-14-20(21)25(18)3/h4-9,18,20-22H,1-2,10-14H2,3H3/t18?,20?,21?,22-/m0/s1.
What are the key properties of (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
(6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-6-azabicyclo[3.1.1]heptan-2-yl) (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170615913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).