(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C28H25FN4O3 — CID 92500869

IUPAC(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1ccc([C@@H]2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C28H25FN4O3/c1-14-12-19-20(13-15(14)2)33-24(17-8-6-7-9-18(17)29)22-25(31(4)28(35)32(5)27(22)34)26(33)23(30-19)21-11-10-16(3)36-21/h6-13,23,30H,1-5H3/t23-/m0/s1
InChIKeyNOWHIMIREYXTHD-QHCPKHFHSA-N
MW484.53 g/mol
LogP4.87
Rot. Bonds2

About (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 92500869) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
PubChem CID92500869
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
SMILESCc1ccc([C@@H]2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIInChI=1S/C28H25FN4O3/c1-14-12-19-20(13-15(14)2)33-24(17-8-6-7-9-18(17)29)22-25(31(4)28(35)32(5)27(22)34)26(33)23(30-19)21-11-10-16(3)36-21/h6-13,23,30H,1-5H3/t23-/m0/s1
InChIKeyNOWHIMIREYXTHD-QHCPKHFHSA-N
XLogP4.87
TPSA74.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

(9S)-17-(2-fluorophenyl)-9-(4-hydroxy-2-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721219
(9S)-17-(2-fluorophenyl)-9-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727485
(9S)-9-(2,4-dihydroxyphenyl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92703300
(9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92703310
9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265660
9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265650
(9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721086
9-(4,5-dimethylfuran-2-yl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione;12,14-dimethyl-9-(5-methylfuran-2-yl)-8-nitroso-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione;12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione;12,14-dimethyl-9-(5-methylthiophen-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione;8,12,14-trimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 161236298
9-(4-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614022
(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703343
9-(3-fluorophenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265613
(9R)-9-(4-fluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703335

Frequently Asked Questions

What is the IUPAC name of (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The IUPAC name of (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 92500869) is (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The canonical SMILES for (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1ccc([C@@H]2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)o1.
What is the InChIKey of (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
The InChIKey is NOWHIMIREYXTHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-14-12-19-20(13-15(14)2)33-24(17-8-6-7-9-18(17)29)22-25(31(4)28(35)32(5)27(22)34)26(33)23(30-19)21-11-10-16(3)36-21/h6-13,23,30H,1-5H3/t23-/m0/s1.
What are the key properties of (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?
(9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 484.53 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-17-(2-fluorophenyl)-4,5,12,14-tetramethyl-9-(5-methylfuran-2-yl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).