3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one

C28H26F4N3O6P — CID 171643821

IUPAC3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
SMILESCCC1c2nc3ccc(-c4ccc(CP(C)(C)=O)c(F)c4F)cc3n2-c2c(OC(F)F)cccc2C(=O)N1C(O)(O)O
InChIInChI=1S/C28H26F4N3O6P/c1-4-19-25-33-18-11-9-14(16-10-8-15(13-42(2,3)40)22(29)23(16)30)12-20(18)34(25)24-17(26(36)35(19)28(37,38)39)6-5-7-21(24)41-27(31)32/h5-12,19,27,37-39H,4,13H2,1-3H3
InChIKeySRRJVFBEQVRNBV-UHFFFAOYSA-N
MW607.50 g/mol
LogP5.19
Rot. Bonds7

About 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one

3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one (PubChem CID 171643821) has the molecular formula C28H26F4N3O6P and a molecular weight of 607.50 g/mol. Its IUPAC name is 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one.

Molecular Properties

Compound Name3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
PubChem CID171643821
Molecular FormulaC28H26F4N3O6P
Molecular Weight607.50 g/mol
Exact Mass607.15
IUPAC Name3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
SMILESCCC1c2nc3ccc(-c4ccc(CP(C)(C)=O)c(F)c4F)cc3n2-c2c(OC(F)F)cccc2C(=O)N1C(O)(O)O
InChIInChI=1S/C28H26F4N3O6P/c1-4-19-25-33-18-11-9-14(16-10-8-15(13-42(2,3)40)22(29)23(16)30)12-20(18)34(25)24-17(26(36)35(19)28(37,38)39)6-5-7-21(24)41-27(31)32/h5-12,19,27,37-39H,4,13H2,1-3H3
InChIKeySRRJVFBEQVRNBV-UHFFFAOYSA-N
XLogP5.19
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one with MolForge

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Related Compounds

3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)phenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171643659
CID 171643384
CID 171643384
CID 171643658
CID 171643658
(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,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
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271
3-(difluoromethoxy)-10-ethyl-9-methyl-16-[2-(1,2,4-thiadiazol-5-yl)ethynyl]-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171806220
(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
CID 171643848
CID 171643848
16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 177154640
(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
N'-[18-(difluoromethoxy)-5-(2-dimethylphosphorylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]ethanimidamide
CID 178024808

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The IUPAC name of 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one (CID 171643821) is 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one.
What is the SMILES notation for 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The canonical SMILES for 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one is CCC1c2nc3ccc(-c4ccc(CP(C)(C)=O)c(F)c4F)cc3n2-c2c(OC(F)F)cccc2C(=O)N1C(O)(O)O.
What is the InChIKey of 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
The InChIKey is SRRJVFBEQVRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N3O6P/c1-4-19-25-33-18-11-9-14(16-10-8-15(13-42(2,3)40)22(29)23(16)30)12-20(18)34(25)24-17(26(36)35(19)28(37,38)39)6-5-7-21(24)41-27(31)32/h5-12,19,27,37-39H,4,13H2,1-3H3.
What are the key properties of 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one?
3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one has a molecular weight of 607.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one is sourced from PubChem (CID 171643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).