(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

C28H23FN4O3 — CID 92727485

IUPAC(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
SMILESCOc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-8-4-5-9-19(18)29)33-21-11-7-6-10-20(21)30-23(26(25)33)16-12-14-17(36-3)15-13-16/h4-15,23,30H,1-3H3/t23-/m0/s1
InChIKeyMTFBRBPLEKCMTL-QHCPKHFHSA-N
MW482.52 g/mol
LogP4.36
Rot. Bonds3

About (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

(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 (PubChem CID 92727485) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92727485
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name(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
SMILESCOc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-8-4-5-9-19(18)29)33-21-11-7-6-10-20(21)30-23(26(25)33)16-12-14-17(36-3)15-13-16/h4-15,23,30H,1-3H3/t23-/m0/s1
InChIKeyMTFBRBPLEKCMTL-QHCPKHFHSA-N
XLogP4.36
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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
(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
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
(9S)-9-(3-methoxyphenyl)-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 51612392
(9S)-9-(4-hydroxyphenyl)-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 92703279
(9S)-9-(3,4-dihydroxyphenyl)-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 92735940
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)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 92727417
(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
(9S)-9-(3-hydroxy-4-methoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of (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?
The InChIKey is MTFBRBPLEKCMTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-8-4-5-9-19(18)29)33-21-11-7-6-10-20(21)30-23(26(25)33)16-12-14-17(36-3)15-13-16/h4-15,23,30H,1-3H3/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92727485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).