17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C30H23BrN6O — CID 4918214

IUPAC17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)o2)cc1
InChIInChI=1S/C30H23BrN6O/c1-18-12-14-20(15-13-18)32-28-30-34-29-26(19(2)35-37(29)21-8-4-3-5-9-21)27(24-16-17-25(31)38-24)36(30)23-11-7-6-10-22(23)33-28/h3-17,27H,1-2H3,(H,32,33)
InChIKeyLRALUDCRNIXRPD-UHFFFAOYSA-N
MW563.46 g/mol
LogP7.64
Rot. Bonds3

About 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 4918214) has the molecular formula C30H23BrN6O and a molecular weight of 563.46 g/mol. Its IUPAC name is 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID4918214
Molecular FormulaC30H23BrN6O
Molecular Weight563.46 g/mol
Exact Mass562.11
IUPAC Name17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)o2)cc1
InChIInChI=1S/C30H23BrN6O/c1-18-12-14-20(15-13-18)32-28-30-34-29-26(19(2)35-37(29)21-8-4-3-5-9-21)27(24-16-17-25(31)38-24)36(30)23-11-7-6-10-22(23)33-28/h3-17,27H,1-2H3,(H,32,33)
InChIKeyLRALUDCRNIXRPD-UHFFFAOYSA-N
XLogP7.64
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Related Compounds

17-(5-bromofuran-2-yl)-N-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 4977921
15-methyl-N,13,17-triphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3803298
(17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 41080101
(17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 40838217
(17R)-N-(4-bromophenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2068551
N-(4-bromophenyl)-17-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3931800
17-(2-fluorophenyl)-15-methyl-13-(4-methylphenyl)-N-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 5199337
17-(4-bromophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 4978596
17-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3504294
17-(3-bromophenyl)-N-(4-chlorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 4290426
(17R)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-17-thiophen-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2018218
N-(1,3-benzodioxol-5-yl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3788039

Frequently Asked Questions

What is the IUPAC name of 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 4918214) is 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(Br)o2)cc1.
What is the InChIKey of 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is LRALUDCRNIXRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN6O/c1-18-12-14-20(15-13-18)32-28-30-34-29-26(19(2)35-37(29)21-8-4-3-5-9-21)27(24-16-17-25(31)38-24)36(30)23-11-7-6-10-22(23)33-28/h3-17,27H,1-2H3,(H,32,33).
What are the key properties of 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 563.46 g/mol, XLogP of 7.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-bromofuran-2-yl)-15-methyl-N-(4-methylphenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 4918214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).