(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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

C27H23F3N3O3P — CID 171643536

IUPAC(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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
SMILESCP(C)(=O)Cc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C27H23F3N3O3P/c1-37(2,35)13-16-7-6-14(10-18(16)28)15-8-9-19-21(11-15)33-22-12-20(25(33)31-19)32-26(34)17-4-3-5-23(24(17)22)36-27(29)30/h3-11,20,22,27H,12-13H2,1-2H3,(H,32,34)/t20-,22+/m0/s1
InChIKeyHZQWKZUKZFEKSJ-RBBKRZOGSA-N
MW525.47 g/mol
LogP6.34
Rot. Bonds5

About (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 171643536) has the molecular formula C27H23F3N3O3P and a molecular weight of 525.47 g/mol. Its IUPAC name is (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 CID171643536
Molecular FormulaC27H23F3N3O3P
Molecular Weight525.47 g/mol
Exact Mass525.14
IUPAC Name(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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
SMILESCP(C)(=O)Cc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C27H23F3N3O3P/c1-37(2,35)13-16-7-6-14(10-18(16)28)15-8-9-19-21(11-15)33-22-12-20(25(33)31-19)32-26(34)17-4-3-5-23(24(17)22)36-27(29)30/h3-11,20,22,27H,12-13H2,1-2H3,(H,32,34)/t20-,22+/m0/s1
InChIKeyHZQWKZUKZFEKSJ-RBBKRZOGSA-N
XLogP6.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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-(4-dimethylphosphoryl-3,5-difluorophenyl)-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 171643837
(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,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-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 121256552
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-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 121256614
(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-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 174095160
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-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 166711316
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-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 121256542
(1S,13S)-11-(difluoromethoxy)-17-(4-dimethylphosphoryl-3-fluorophenyl)-2,5,14,21-tetrazahexacyclo[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 178024869
hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-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]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-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]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-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]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)
CID 157332124
CID 145054441
CID 145054441
tetrasodium;2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-12-methyl-13-oxo-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]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-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]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-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]-2-pyridinyl]propan-2-yl dihydrogen phosphate)
CID 161013569
(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

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 171643536) is (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 CP(C)(=O)Cc1ccc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F.
What is the InChIKey of (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 HZQWKZUKZFEKSJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H23F3N3O3P/c1-37(2,35)13-16-7-6-14(10-18(16)28)15-8-9-19-21(11-15)33-22-12-20(25(33)31-19)32-26(34)17-4-3-5-23(24(17)22)36-27(29)30/h3-11,20,22,27H,12-13H2,1-2H3,(H,32,34)/t20-,22+/m0/s1.
What are the key properties of (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 525.47 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 171643536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).