(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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

C26H22ClF2N4O3P — CID 171643617

IUPAC(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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(-c4ccc(P(C)(C)=O)nc4Cl)cc3n12
InChIInChI=1S/C26H22ClF2N4O3P/c1-32-19-12-18(22-15(25(32)34)5-4-6-20(22)36-26(28)29)33-17-11-13(7-9-16(17)30-24(19)33)14-8-10-21(31-23(14)27)37(2,3)35/h4-11,18-19,26H,12H2,1-3H3/t18-,19-/m1/s1/i1D3
InChIKeyBQRPKKSFOZHIAH-ASFMBUNISA-N
MW545.93 g/mol
LogP5.72
Rot. Bonds5

About (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 171643617) has the molecular formula C26H22ClF2N4O3P and a molecular weight of 545.93 g/mol. Its IUPAC name is (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 CID171643617
Molecular FormulaC26H22ClF2N4O3P
Molecular Weight545.93 g/mol
Exact Mass545.13
IUPAC Name(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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(-c4ccc(P(C)(C)=O)nc4Cl)cc3n12
InChIInChI=1S/C26H22ClF2N4O3P/c1-32-19-12-18(22-15(25(32)34)5-4-6-20(22)36-26(28)29)33-17-11-13(7-9-16(17)30-24(19)33)14-8-10-21(31-23(14)27)37(2,3)35/h4-11,18-19,26H,12H2,1-3H3/t18-,19-/m1/s1/i1D3
InChIKeyBQRPKKSFOZHIAH-ASFMBUNISA-N
XLogP5.72
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.93
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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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Related Compounds

(1S,11S)-5-chloro-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 140815188
(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-[4-(dimethoxyphosphorylmethyl)phenyl]-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 171643324
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-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-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 171643539
(1R)-18-(difluoromethoxy)-5,12-dimethyl-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;ethane
CID 171806201
(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
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
(1S,13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-3-pyridinyl)-4-methyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024885
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 171643617) is (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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(-c4ccc(P(C)(C)=O)nc4Cl)cc3n12.
What is the InChIKey of (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 BQRPKKSFOZHIAH-ASFMBUNISA-N. The full InChI is InChI=1S/C26H22ClF2N4O3P/c1-32-19-12-18(22-15(25(32)34)5-4-6-20(22)36-26(28)29)33-17-11-13(7-9-16(17)30-24(19)33)14-8-10-21(31-23(14)27)37(2,3)35/h4-11,18-19,26H,12H2,1-3H3/t18-,19-/m1/s1/i1D3.
What are the key properties of (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 545.93 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-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 171643617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).