10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C22H17F2N3O5 — CID 71706494

IUPAC10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3cccc(OC(F)F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C22H17F2N3O5/c1-9(2)27-20-15(21(30)26-27)14(10-4-3-5-11(8-10)31-22(23)24)19-16(25-20)12-6-7-13(28)17(29)18(12)32-19/h3-9,22,25,29H,1-2H3,(H,26,30)
InChIKeyZJIQDFLTJAIHJI-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.47
Rot. Bonds4

About 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71706494) has the molecular formula C22H17F2N3O5 and a molecular weight of 441.39 g/mol. Its IUPAC name is 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71706494
Molecular FormulaC22H17F2N3O5
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3cccc(OC(F)F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C22H17F2N3O5/c1-9(2)27-20-15(21(30)26-27)14(10-4-3-5-11(8-10)31-22(23)24)19-16(25-20)12-6-7-13(28)17(29)18(12)32-19/h3-9,22,25,29H,1-2H3,(H,26,30)
InChIKeyZJIQDFLTJAIHJI-UHFFFAOYSA-N
XLogP4.47
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione with MolForge

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Related Compounds

4,11,11-Trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 18619749
1-cyclopentyl-4-(3-(difluoromethoxy)phenyl)-6,7-dihydroxy-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71701547
6,7-dihydroxy-1-isopropyl-4-(4-(trifluoromethoxy)phenyl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71702027
4-(2-fluoro-4-methoxyphenyl)-6,7-dihydroxy-1-isopropyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71705027
4-(4-(difluoromethoxy)-3-methoxyphenyl)-6,7-dihydroxy-1-isopropyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71706840
4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1-isopropyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71755304
4-(2,3-dimethoxyphenyl)-7-hydroxy-1-isopropyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 60174864
7-hydroxy-1-isopropyl-4-(3-methoxyphenyl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 60176499
7-hydroxy-1-isopropyl-4-(2-methoxyphenyl)-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 60179799
4-(3,4-dihydroxyphenyl)-7-hydroxy-1-isopropyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71700500
7-hydroxy-4-(4-isobutoxyphenyl)-1-isopropyl-6-methyl-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71700670
1-cyclopentyl-4-(3,4-dimethoxyphenyl)-6,7-dihydroxy-1H-benzofuro[3,2-b]pyrazolo[4,3-e]pyridin-3(2H)-one
CID 71701479

Frequently Asked Questions

What is the IUPAC name of 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71706494) is 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)n1[nH]c(=O)c2c(-c3cccc(OC(F)F)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21.
What is the InChIKey of 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is ZJIQDFLTJAIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O5/c1-9(2)27-20-15(21(30)26-27)14(10-4-3-5-11(8-10)31-22(23)24)19-16(25-20)12-6-7-13(28)17(29)18(12)32-19/h3-9,22,25,29H,1-2H3,(H,26,30).
What are the key properties of 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 441.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(difluoromethoxy)phenyl]-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).