(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

C33H39BrFN3O3Si — CID 90391269

IUPAC(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
SMILESCn1c2c(cc(Br)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C33H39BrFN3O3Si/c1-32(2,3)20-13-19-18-36-38(31(40)29(19)26(35)14-20)27-12-10-11-22-23(27)15-21(41-42(8,9)33(4,5)6)16-28-24(22)17-25(34)30(39)37(28)7/h10-14,17-18,21H,15-16H2,1-9H3/t21-/m0/s1
InChIKeyUORRHICFBZZIDT-NRFANRHFSA-N
MW652.68 g/mol
LogP7.44
Rot. Bonds3

About (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (PubChem CID 90391269) has the molecular formula C33H39BrFN3O3Si and a molecular weight of 652.68 g/mol. Its IUPAC name is (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.

Molecular Properties

Compound Name(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
PubChem CID90391269
Molecular FormulaC33H39BrFN3O3Si
Molecular Weight652.68 g/mol
Exact Mass651.19
IUPAC Name(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
SMILESCn1c2c(cc(Br)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C33H39BrFN3O3Si/c1-32(2,3)20-13-19-18-36-38(31(40)29(19)26(35)14-20)27-12-10-11-22-23(27)15-21(41-42(8,9)33(4,5)6)16-28-24(22)17-25(34)30(39)37(28)7/h10-14,17-18,21H,15-16H2,1-9H3/t21-/m0/s1
InChIKeyUORRHICFBZZIDT-NRFANRHFSA-N
XLogP7.44
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The IUPAC name of (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (CID 90391269) is (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.
What is the SMILES notation for (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The canonical SMILES for (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is Cn1c2c(cc(Br)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
The InChIKey is UORRHICFBZZIDT-NRFANRHFSA-N. The full InChI is InChI=1S/C33H39BrFN3O3Si/c1-32(2,3)20-13-19-18-36-38(31(40)29(19)26(35)14-20)27-12-10-11-22-23(27)15-21(41-42(8,9)33(4,5)6)16-28-24(22)17-25(34)30(39)37(28)7/h10-14,17-18,21H,15-16H2,1-9H3/t21-/m0/s1.
What are the key properties of (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?
(9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one has a molecular weight of 652.68 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-bromo-9-[tert-butyl(dimethyl)silyl]oxy-12-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-methyl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is sourced from PubChem (CID 90391269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).