8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C27H18ClFN6O2 — CID 90408381

IUPAC8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)c(Cl)c5)c4)c3n2)cc1
InChIInChI=1S/C27H18ClFN6O2/c1-37-19-8-6-17(7-9-19)32-27-30-13-20-24-21(14-31-34-24)26(36)35(25(20)33-27)18-4-2-3-15(11-18)16-5-10-23(29)22(28)12-16/h2-14H,1H3,(H,31,34)(H,30,32,33)
InChIKeyLLSUCZQXJBFXMU-UHFFFAOYSA-N
MW512.93 g/mol
LogP5.87
Rot. Bonds5

About 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90408381) has the molecular formula C27H18ClFN6O2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90408381
Molecular FormulaC27H18ClFN6O2
Molecular Weight512.93 g/mol
Exact Mass512.12
IUPAC Name8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCOc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)c(Cl)c5)c4)c3n2)cc1
InChIInChI=1S/C27H18ClFN6O2/c1-37-19-8-6-17(7-9-19)32-27-30-13-20-24-21(14-31-34-24)26(36)35(25(20)33-27)18-4-2-3-15(11-18)16-5-10-23(29)22(28)12-16/h2-14H,1H3,(H,31,34)(H,30,32,33)
InChIKeyLLSUCZQXJBFXMU-UHFFFAOYSA-N
XLogP5.87
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90408381) is 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is COc1ccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4cccc(-c5ccc(F)c(Cl)c5)c4)c3n2)cc1.
What is the InChIKey of 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is LLSUCZQXJBFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN6O2/c1-37-19-8-6-17(7-9-19)32-27-30-13-20-24-21(14-31-34-24)26(36)35(25(20)33-27)18-4-2-3-15(11-18)16-5-10-23(29)22(28)12-16/h2-14H,1H3,(H,31,34)(H,30,32,33).
What are the key properties of 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 512.93 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-chloro-4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90408381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).