(1R,11R)-5-[2-(1-acetylpiperidin-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

C28H26F2N4O3 — CID 171806085

IUPAC(1R,11R)-5-[2-(1-acetylpiperidin-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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4CCCN(C(C)=O)C4)cc3n12
InChIInChI=1S/C28H26F2N4O3/c1-16(35)33-12-4-5-18(15-33)9-8-17-10-11-20-21(13-17)34-22-14-23(26(34)31-20)32(2)27(36)19-6-3-7-24(25(19)22)37-28(29)30/h3,6-7,10-11,13,18,22-23,28H,4-5,12,14-15H2,1-2H3/t18?,22-,23-/m1/s1/i2D3
InChIKeyKOFOOKRKFSKVKP-WLSJIZFCSA-N
MW507.56 g/mol
LogP4.37
Rot. Bonds3

About (1R,11R)-5-[2-(1-acetylpiperidin-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

(1R,11R)-5-[2-(1-acetylpiperidin-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 (PubChem CID 171806085) has the molecular formula C28H26F2N4O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is (1R,11R)-5-[2-(1-acetylpiperidin-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.

Molecular Properties

Compound Name(1R,11R)-5-[2-(1-acetylpiperidin-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
PubChem CID171806085
Molecular FormulaC28H26F2N4O3
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name(1R,11R)-5-[2-(1-acetylpiperidin-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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4CCCN(C(C)=O)C4)cc3n12
InChIInChI=1S/C28H26F2N4O3/c1-16(35)33-12-4-5-18(15-33)9-8-17-10-11-20-21(13-17)34-22-14-23(26(34)31-20)32(2)27(36)19-6-3-7-24(25(19)22)37-28(29)30/h3,6-7,10-11,13,18,22-23,28H,4-5,12,14-15H2,1-2H3/t18?,22-,23-/m1/s1/i2D3
InChIKeyKOFOOKRKFSKVKP-WLSJIZFCSA-N
XLogP4.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R)-5-[2-(1-acetylpiperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[2-(1-acetylpiperidin-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?
The IUPAC name of (1R,11R)-5-[2-(1-acetylpiperidin-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 171806085) is (1R,11R)-5-[2-(1-acetylpiperidin-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.
What is the SMILES notation for (1R,11R)-5-[2-(1-acetylpiperidin-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?
The canonical SMILES for (1R,11R)-5-[2-(1-acetylpiperidin-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 is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4CCCN(C(C)=O)C4)cc3n12.
What is the InChIKey of (1R,11R)-5-[2-(1-acetylpiperidin-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?
The InChIKey is KOFOOKRKFSKVKP-WLSJIZFCSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-16(35)33-12-4-5-18(15-33)9-8-17-10-11-20-21(13-17)34-22-14-23(26(34)31-20)32(2)27(36)19-6-3-7-24(25(19)22)37-28(29)30/h3,6-7,10-11,13,18,22-23,28H,4-5,12,14-15H2,1-2H3/t18?,22-,23-/m1/s1/i2D3.
What are the key properties of (1R,11R)-5-[2-(1-acetylpiperidin-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?
(1R,11R)-5-[2-(1-acetylpiperidin-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 has a molecular weight of 507.56 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[2-(1-acetylpiperidin-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 is sourced from PubChem (CID 171806085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).