2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile

C28H26FN3O — CID 175616902

IUPAC2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile
SMILESC[C@H]1CN(C(=O)C23CCC(F)(CC2)C3)[C@@H]2c3cncc(C#Cc4cccc(CC#N)c4)c3C21
InChIInChI=1S/C28H26FN3O/c1-18-16-32(26(33)27-8-10-28(29,17-27)11-9-27)25-22-15-31-14-21(24(22)23(18)25)6-5-19-3-2-4-20(13-19)7-12-30/h2-4,13-15,18,23,25H,7-11,16-17H2,1H3/t18-,23?,25+,27?,28?/m0/s1
InChIKeyBYHWPZSGBSTCTR-FEAUGCBLSA-N
MW439.53 g/mol
LogP4.84
Rot. Bonds2

About 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile

2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile (PubChem CID 175616902) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile
PubChem CID175616902
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC Name2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile
SMILESC[C@H]1CN(C(=O)C23CCC(F)(CC2)C3)[C@@H]2c3cncc(C#Cc4cccc(CC#N)c4)c3C21
InChIInChI=1S/C28H26FN3O/c1-18-16-32(26(33)27-8-10-28(29,17-27)11-9-27)25-22-15-31-14-21(24(22)23(18)25)6-5-19-3-2-4-20(13-19)7-12-30/h2-4,13-15,18,23,25H,7-11,16-17H2,1H3/t18-,23?,25+,27?,28?/m0/s1
InChIKeyBYHWPZSGBSTCTR-FEAUGCBLSA-N
XLogP4.84
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile (CID 175616902) is 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile is C[C@H]1CN(C(=O)C23CCC(F)(CC2)C3)[C@@H]2c3cncc(C#Cc4cccc(CC#N)c4)c3C21.
What is the InChIKey of 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile?
The InChIKey is BYHWPZSGBSTCTR-FEAUGCBLSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-18-16-32(26(33)27-8-10-28(29,17-27)11-9-27)25-22-15-31-14-21(24(22)23(18)25)6-5-19-3-2-4-20(13-19)7-12-30/h2-4,13-15,18,23,25H,7-11,16-17H2,1H3/t18-,23?,25+,27?,28?/m0/s1.
What are the key properties of 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile?
2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile has a molecular weight of 439.53 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2S,5R)-3-(4-fluorobicyclo[2.2.1]heptane-1-carbonyl)-5-methyl-3,10-diazatricyclo[5.4.0.02,6]undeca-1(7),8,10-trien-8-yl]ethynyl]phenyl]acetonitrile is sourced from PubChem (CID 175616902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).