(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

C28H26F2N3O5P — CID 171643324

IUPAC(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(CP(=O)(OC)OC)cc4)cc3n12
InChIInChI=1S/C28H26F2N3O5P/c1-32-23-14-22(25-19(27(32)34)5-4-6-24(25)38-28(29)30)33-21-13-18(11-12-20(21)31-26(23)33)17-9-7-16(8-10-17)15-39(35,36-2)37-3/h4-13,22-23,28H,14-15H2,1-3H3/t22-,23-/m1/s1/i1D3
InChIKeyIKNKWZXSSBWBRK-YGIJDYHMSA-N
MW556.52 g/mol
LogP6.41
Rot. Bonds8

About (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

(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 (PubChem CID 171643324) has the molecular formula C28H26F2N3O5P and a molecular weight of 556.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171643324
Molecular FormulaC28H26F2N3O5P
Molecular Weight556.52 g/mol
Exact Mass556.18
IUPAC Name(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
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(CP(=O)(OC)OC)cc4)cc3n12
InChIInChI=1S/C28H26F2N3O5P/c1-32-23-14-22(25-19(27(32)34)5-4-6-24(25)38-28(29)30)33-21-13-18(11-12-20(21)31-26(23)33)17-9-7-16(8-10-17)15-39(35,36-2)37-3/h4-13,22-23,28H,14-15H2,1-3H3/t22-,23-/m1/s1/i1D3
InChIKeyIKNKWZXSSBWBRK-YGIJDYHMSA-N
XLogP6.41
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
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-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-[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)-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
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-ynyl methanesulfonate
CID 171805957
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(CP(=O)(OC)OC)cc4)cc3n12.
What is the InChIKey of (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?
The InChIKey is IKNKWZXSSBWBRK-YGIJDYHMSA-N. The full InChI is InChI=1S/C28H26F2N3O5P/c1-32-23-14-22(25-19(27(32)34)5-4-6-24(25)38-28(29)30)33-21-13-18(11-12-20(21)31-26(23)33)17-9-7-16(8-10-17)15-39(35,36-2)37-3/h4-13,22-23,28H,14-15H2,1-3H3/t22-,23-/m1/s1/i1D3.
What are the key properties of (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?
(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 has a molecular weight of 556.52 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171643324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).