methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate

C22H21FN2O2 — CID 71767697

IUPACmethyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)25-14-17-11-16(10-9-15-5-4-6-18(23)12-15)13-24-21(17)19-7-2-3-8-20(19)25/h4-6,11-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m0/s1
InChIKeyRQYLLFSDBSYPEZ-VQTJNVASSA-N
MW364.42 g/mol
LogP4.23
Rot. Bonds

About methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate

methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate (PubChem CID 71767697) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate
PubChem CID71767697
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Namemethyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H21FN2O2/c1-27-22(26)25-14-17-11-16(10-9-15-5-4-6-18(23)12-15)13-24-21(17)19-7-2-3-8-20(19)25/h4-6,11-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m0/s1
InChIKeyRQYLLFSDBSYPEZ-VQTJNVASSA-N
XLogP4.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?
The IUPAC name of methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate (CID 71767697) is methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate.
What is the SMILES notation for methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?
The canonical SMILES for methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate is COC(=O)N1Cc2cc(C#Cc3cccc(F)c3)cnc2[C@H]2CCCC[C@H]21.
What is the InChIKey of methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?
The InChIKey is RQYLLFSDBSYPEZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-27-22(26)25-14-17-11-16(10-9-15-5-4-6-18(23)12-15)13-24-21(17)19-7-2-3-8-20(19)25/h4-6,11-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m0/s1.
What are the key properties of methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate?
methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,10aS)-3-[2-(3-fluorophenyl)ethynyl]-6a,7,8,9,10,10a-hexahydro-5H-benzo[h][1,6]naphthyridine-6-carboxylate is sourced from PubChem (CID 71767697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).