7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

C37H26F3N5O8 — CID 154804651

IUPAC7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)[nH]c(=O)c3ccc(-c4c(O)c(C)c(O)c5c4OC4=Cc6c(c(C)nn6-c6ccc(OC(F)(F)F)cc6)C(=O)[C@@]45C)nc32)cc1
InChIInChI=1S/C37H26F3N5O8/c1-16-29(46)27(23-14-13-22-33(41-23)44(35(50)42-34(22)49)18-5-9-20(51-4)10-6-18)31-28(30(16)47)36(3)25(52-31)15-24-26(32(36)48)17(2)43-45(24)19-7-11-21(12-8-19)53-37(38,39)40/h5-15,46-47H,1-4H3,(H,42,49,50)/t36-/m0/s1
InChIKeyUQEHFNAVNFBZHC-BHVANESWSA-N
MW725.64 g/mol
LogP5.75
Rot. Bonds5

About 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 154804651) has the molecular formula C37H26F3N5O8 and a molecular weight of 725.64 g/mol. Its IUPAC name is 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID154804651
Molecular FormulaC37H26F3N5O8
Molecular Weight725.64 g/mol
Exact Mass725.17
IUPAC Name7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)[nH]c(=O)c3ccc(-c4c(O)c(C)c(O)c5c4OC4=Cc6c(c(C)nn6-c6ccc(OC(F)(F)F)cc6)C(=O)[C@@]45C)nc32)cc1
InChIInChI=1S/C37H26F3N5O8/c1-16-29(46)27(23-14-13-22-33(41-23)44(35(50)42-34(22)49)18-5-9-20(51-4)10-6-18)31-28(30(16)47)36(3)25(52-31)15-24-26(32(36)48)17(2)43-45(24)19-7-11-21(12-8-19)53-37(38,39)40/h5-15,46-47H,1-4H3,(H,42,49,50)/t36-/m0/s1
InChIKeyUQEHFNAVNFBZHC-BHVANESWSA-N
XLogP5.75
TPSA170.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.64
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 154804651) is 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)[nH]c(=O)c3ccc(-c4c(O)c(C)c(O)c5c4OC4=Cc6c(c(C)nn6-c6ccc(OC(F)(F)F)cc6)C(=O)[C@@]45C)nc32)cc1.
What is the InChIKey of 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UQEHFNAVNFBZHC-BHVANESWSA-N. The full InChI is InChI=1S/C37H26F3N5O8/c1-16-29(46)27(23-14-13-22-33(41-23)44(35(50)42-34(22)49)18-5-9-20(51-4)10-6-18)31-28(30(16)47)36(3)25(52-31)15-24-26(32(36)48)17(2)43-45(24)19-7-11-21(12-8-19)53-37(38,39)40/h5-15,46-47H,1-4H3,(H,42,49,50)/t36-/m0/s1.
What are the key properties of 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 725.64 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR)-5,7-dihydroxy-3,4a,6-trimethyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-f]indazol-8-yl]-1-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 154804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).