(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

C27H20FN3O5 — CID 92500846

IUPAC(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
SMILESCn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc1-3
InChIInChI=1S/C27H20FN3O5/c1-29-23-21(26(34)30(2)27(29)35)22(14-7-10-16(28)11-8-14)31-17-5-3-4-6-20(17)36-25(24(23)31)15-9-12-18(32)19(33)13-15/h3-13,25,32-33H,1-2H3/t25-/m0/s1
InChIKeyCOKSGVURJQHBBL-VWLOTQADSA-N
MW485.47 g/mol
LogP3.73
Rot. Bonds2

About (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

(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 (PubChem CID 92500846) has the molecular formula C27H20FN3O5 and a molecular weight of 485.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92500846
Molecular FormulaC27H20FN3O5
Molecular Weight485.47 g/mol
Exact Mass485.14
IUPAC Name(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
SMILESCn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc1-3
InChIInChI=1S/C27H20FN3O5/c1-29-23-21(26(34)30(2)27(29)35)22(14-7-10-16(28)11-8-14)31-17-5-3-4-6-20(17)36-25(24(23)31)15-9-12-18(32)19(33)13-15/h3-13,25,32-33H,1-2H3/t25-/m0/s1
InChIKeyCOKSGVURJQHBBL-VWLOTQADSA-N
XLogP3.73
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
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-(2,4-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
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)-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
(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)-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)-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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)c(O)c1)Oc1ccccc1-3.
What is the InChIKey of (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?
The InChIKey is COKSGVURJQHBBL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H20FN3O5/c1-29-23-21(26(34)30(2)27(29)35)22(14-7-10-16(28)11-8-14)31-17-5-3-4-6-20(17)36-25(24(23)31)15-9-12-18(32)19(33)13-15/h3-13,25,32-33H,1-2H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.47 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92500846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).