(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

C22H18FN — CID 126159831

IUPAC(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESFc1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C22H18FN/c23-16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)24-21/h1-9,11-13,18-19,21,24H,10H2/t18-,19-,21+/m1/s1
InChIKeyIHMSWUVYBPHBEK-SBHAEUEKSA-N
MW315.39 g/mol
LogP5.81
Rot. Bonds1

About (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (PubChem CID 126159831) has the molecular formula C22H18FN and a molecular weight of 315.39 g/mol. Its IUPAC name is (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.

Molecular Properties

Compound Name(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
PubChem CID126159831
Molecular FormulaC22H18FN
Molecular Weight315.39 g/mol
Exact Mass315.14
IUPAC Name(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESFc1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C22H18FN/c23-16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)24-21/h1-9,11-13,18-19,21,24H,10H2/t18-,19-,21+/m1/s1
InChIKeyIHMSWUVYBPHBEK-SBHAEUEKSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.39
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene with MolForge

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Related Compounds

(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
(3aS,4S,9bS)-6,8-difluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896350
(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171679
(3aS,4R,9bS)-8-fluoro-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124639623
16-(4-ethoxyphenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 17242147
16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 3558473
(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579
methyl 4-[(11R,15R,16R)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-16-yl]benzoate
CID 7366829
ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 126169836
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352

Frequently Asked Questions

What is the IUPAC name of (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The IUPAC name of (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (CID 126159831) is (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.
What is the SMILES notation for (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The canonical SMILES for (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is Fc1cccc([C@@H]2Nc3c(ccc4ccccc34)[C@@H]3C=CC[C@H]32)c1.
What is the InChIKey of (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The InChIKey is IHMSWUVYBPHBEK-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H18FN/c23-16-7-3-6-15(13-16)21-19-10-4-9-18(19)20-12-11-14-5-1-2-8-17(14)22(20)24-21/h1-9,11-13,18-19,21,24H,10H2/t18-,19-,21+/m1/s1.
What are the key properties of (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene has a molecular weight of 315.39 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is sourced from PubChem (CID 126159831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).