[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

C24H23F3N4O2 — CID 171761399

IUPAC[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESCn1cncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C24H23F3N4O2/c1-30-14-29-10-16(30)3-2-15-9-28-11-18-19-8-17(33-20(15)18)12-31(19)21(32)22-4-6-23(13-22,7-5-22)24(25,26)27/h9-11,14,17,19H,4-8,12-13H2,1H3/t17-,19-,22?,23?/m0/s1
InChIKeyPSKSLZGKANFVFD-YILSLVNCSA-N
MW456.47 g/mol
LogP3.76
Rot. Bonds1

About [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone

[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 171761399) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
PubChem CID171761399
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
SMILESCn1cncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C24H23F3N4O2/c1-30-14-29-10-16(30)3-2-15-9-28-11-18-19-8-17(33-20(15)18)12-31(19)21(32)22-4-6-23(13-22,7-5-22)24(25,26)27/h9-11,14,17,19H,4-8,12-13H2,1H3/t17-,19-,22?,23?/m0/s1
InChIKeyPSKSLZGKANFVFD-YILSLVNCSA-N
XLogP3.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone (CID 171761399) is [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is Cn1cncc1C#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1.
What is the InChIKey of [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is PSKSLZGKANFVFD-YILSLVNCSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-30-14-29-10-16(30)3-2-15-9-28-11-18-19-8-17(33-20(15)18)12-31(19)21(32)22-4-6-23(13-22,7-5-22)24(25,26)27/h9-11,14,17,19H,4-8,12-13H2,1H3/t17-,19-,22?,23?/m0/s1.
What are the key properties of [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone?
[(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 456.47 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S)-6-[2-(3-methylimidazol-4-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 171761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).