[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone

C24H23FN2O2 — CID 166099930

IUPAC[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#Cc4ccc(F)cc4)c2O3)CCCC1
InChIInChI=1S/C24H23FN2O2/c1-24(10-2-3-11-24)23(28)27-15-19-12-21(27)20-14-26-13-17(22(20)29-19)7-4-16-5-8-18(25)9-6-16/h5-6,8-9,13-14,19,21H,2-3,10-12,15H2,1H3/t19-,21-/m0/s1
InChIKeyPBVAJPGZIHWYCA-FPOVZHCZSA-N
MW390.46 g/mol
LogP4.24
Rot. Bonds1

About [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone

[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone (PubChem CID 166099930) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone.

Molecular Properties

Compound Name[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone
PubChem CID166099930
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#Cc4ccc(F)cc4)c2O3)CCCC1
InChIInChI=1S/C24H23FN2O2/c1-24(10-2-3-11-24)23(28)27-15-19-12-21(27)20-14-26-13-17(22(20)29-19)7-4-16-5-8-18(25)9-6-16/h5-6,8-9,13-14,19,21H,2-3,10-12,15H2,1H3/t19-,21-/m0/s1
InChIKeyPBVAJPGZIHWYCA-FPOVZHCZSA-N
XLogP4.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone?
The IUPAC name of [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone (CID 166099930) is [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone.
What is the SMILES notation for [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone?
The canonical SMILES for [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone is CC1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#Cc4ccc(F)cc4)c2O3)CCCC1.
What is the InChIKey of [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone?
The InChIKey is PBVAJPGZIHWYCA-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-24(10-2-3-11-24)23(28)27-15-19-12-21(27)20-14-26-13-17(22(20)29-19)7-4-16-5-8-18(25)9-6-16/h5-6,8-9,13-14,19,21H,2-3,10-12,15H2,1H3/t19-,21-/m0/s1.
What are the key properties of [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone?
[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone has a molecular weight of 390.46 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 166099930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).