(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C24H19F3N4O2 — CID 171806135

IUPAC(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(F)CNC4)cc3n12
InChIInChI=1S/C24H19F3N4O2/c1-30-18-10-17(20-14(22(30)32)3-2-4-19(20)33-23(25)26)31-16-9-13(5-6-15(16)29-21(18)31)7-8-24(27)11-28-12-24/h2-6,9,17-18,23,28H,10-12H2,1H3/t17-,18-/m1/s1/i1D3
InChIKeyCYMKHOGPJZVJDU-MAJHKVOXSA-N
MW455.45 g/mol
LogP3.42
Rot. Bonds3

About (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 171806135) has the molecular formula C24H19F3N4O2 and a molecular weight of 455.45 g/mol. Its IUPAC name is (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID171806135
Molecular FormulaC24H19F3N4O2
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(F)CNC4)cc3n12
InChIInChI=1S/C24H19F3N4O2/c1-30-18-10-17(20-14(22(30)32)3-2-4-19(20)33-23(25)26)31-16-9-13(5-6-15(16)29-21(18)31)7-8-24(27)11-28-12-24/h2-6,9,17-18,23,28H,10-12H2,1H3/t17-,18-/m1/s1/i1D3
InChIKeyCYMKHOGPJZVJDU-MAJHKVOXSA-N
XLogP3.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

3-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]prop-2-ynal
CID 171805879
(1R,11R)-18-(difluoromethoxy)-5-[2-(oxetan-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806247
(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805804
3-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]cyclobutane-1-carbonitrile
CID 171805764
(1R,11R)-18-(difluoromethoxy)-5-[2-(1,2-thiazol-4-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805710
(1R,11R)-18-(difluoromethoxy)-5-(2-piperidin-3-ylethynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805766
(1R,11R)-18-(difluoromethoxy)-5-(2-piperidin-2-ylethynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805697
(1R,11R)-18-(difluoromethoxy)-5-(4-hydroxy-4-methylpent-1-ynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806215
methyl 4-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]but-3-ynoate
CID 171806169
(1R,11R)-18-(difluoromethoxy)-5-iodo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806008
(1R,11R)-18-(difluoromethoxy)-5-[2-(1,3-thiazol-5-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805776
(1R,11R)-18-(difluoromethoxy)-5-(5-hydroxyhex-1-ynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805890

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 171806135) is (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(F)CNC4)cc3n12.
What is the InChIKey of (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is CYMKHOGPJZVJDU-MAJHKVOXSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-30-18-10-17(20-14(22(30)32)3-2-4-19(20)33-23(25)26)31-16-9-13(5-6-15(16)29-21(18)31)7-8-24(27)11-28-12-24/h2-6,9,17-18,23,28H,10-12H2,1H3/t17-,18-/m1/s1/i1D3.
What are the key properties of (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 455.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-18-(difluoromethoxy)-5-[2-(3-fluoroazetidin-3-yl)ethynyl]-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 171806135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).