(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C28H21F2N3O3 — CID 92500777

IUPAC(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H21F2N3O3/c1-15-8-10-16(11-9-15)23-22-24(31(2)28(35)32(3)27(22)34)25-26(18-13-12-17(29)14-19(18)30)36-21-7-5-4-6-20(21)33(23)25/h4-14,26H,1-3H3/t26-/m0/s1
InChIKeyYFCKFAYVHZFKRS-SANMLTNESA-N
MW485.49 g/mol
LogP4.76
Rot. Bonds2

About (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92500777) has the molecular formula C28H21F2N3O3 and a molecular weight of 485.49 g/mol. Its IUPAC name is (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID92500777
Molecular FormulaC28H21F2N3O3
Molecular Weight485.49 g/mol
Exact Mass485.16
IUPAC Name(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H21F2N3O3/c1-15-8-10-16(11-9-15)23-22-24(31(2)28(35)32(3)27(22)34)25-26(18-13-12-17(29)14-19(18)30)36-21-7-5-4-6-20(21)33(23)25/h4-14,26H,1-3H3/t26-/m0/s1
InChIKeyYFCKFAYVHZFKRS-SANMLTNESA-N
XLogP4.76
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[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

(9S)-9-(2-fluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500743
(9R)-12,14-dimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500734
(9R)-9,17-bis(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 51681894
12,14-dimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 20898844
(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500761
(9R)-9-(3-fluorophenyl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500804
(9R)-9-(4-fluorophenyl)-4,12,14-trimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500806
(9S)-9-(3,4-dihydroxyphenyl)-17-(4-fluorophenyl)-12,14-dimethyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500846
(9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500793
(9R)-9-(3-methoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92500756
4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile
CID 46269464
(9R)-4,12,14-trimethyl-17-(4-methylphenyl)-9-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500792

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92500777) is (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@H]3c2ccc(F)cc2F)cc1.
What is the InChIKey of (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is YFCKFAYVHZFKRS-SANMLTNESA-N. The full InChI is InChI=1S/C28H21F2N3O3/c1-15-8-10-16(11-9-15)23-22-24(31(2)28(35)32(3)27(22)34)25-26(18-13-12-17(29)14-19(18)30)36-21-7-5-4-6-20(21)33(23)25/h4-14,26H,1-3H3/t26-/m0/s1.
What are the key properties of (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
(9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 485.49 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2,4-difluorophenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).