methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

C20H17FN2O2 — CID 71767993

IUPACmethyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
SMILESCOC(=O)N1C[C@H]2Cc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)23-11-16-9-15-7-14(10-22-19(15)18(16)12-23)6-5-13-3-2-4-17(21)8-13/h2-4,7-8,10,16,18H,9,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyPTTGAKZNHKMTQY-AEFFLSMTSA-N
MW336.37 g/mol
LogP2.96
Rot. Bonds

About methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (PubChem CID 71767993) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
PubChem CID71767993
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
SMILESCOC(=O)N1C[C@H]2Cc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)23-11-16-9-15-7-14(10-22-19(15)18(16)12-23)6-5-13-3-2-4-17(21)8-13/h2-4,7-8,10,16,18H,9,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyPTTGAKZNHKMTQY-AEFFLSMTSA-N
XLogP2.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The IUPAC name of methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (CID 71767993) is methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.
What is the SMILES notation for methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The canonical SMILES for methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is COC(=O)N1C[C@H]2Cc3cc(C#Cc4cccc(F)c4)cnc3[C@H]2C1.
What is the InChIKey of methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
The InChIKey is PTTGAKZNHKMTQY-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)23-11-16-9-15-7-14(10-22-19(15)18(16)12-23)6-5-13-3-2-4-17(21)8-13/h2-4,7-8,10,16,18H,9,11-12H2,1H3/t16-,18+/m1/s1.
What are the key properties of methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate?
methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-10-[2-(3-fluorophenyl)ethynyl]-4,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is sourced from PubChem (CID 71767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).