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

C29H20BrClN6O — CID 4977921

IUPAC17-(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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(Br)o1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C29H20BrClN6O/c1-17-25-26(23-15-16-24(30)38-23)36-22-10-6-5-9-21(22)33-27(32-19-13-11-18(31)12-14-19)29(36)34-28(25)37(35-17)20-7-3-2-4-8-20/h2-16,26H,1H3,(H,32,33)
InChIKeyXJRVCHDJOIYZQM-UHFFFAOYSA-N
MW583.88 g/mol
LogP7.98
Rot. Bonds3

About 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

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 (PubChem CID 4977921) has the molecular formula C29H20BrClN6O and a molecular weight of 583.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID4977921
Molecular FormulaC29H20BrClN6O
Molecular Weight583.88 g/mol
Exact Mass582.06
IUPAC Name17-(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
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(Br)o1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C29H20BrClN6O/c1-17-25-26(23-15-16-24(30)38-23)36-22-10-6-5-9-21(22)33-27(32-19-13-11-18(31)12-14-19)29(36)34-28(25)37(35-17)20-7-3-2-4-8-20/h2-16,26H,1H3,(H,32,33)
InChIKeyXJRVCHDJOIYZQM-UHFFFAOYSA-N
XLogP7.98
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.88
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccccc2)c2c1C(c1ccc(Br)o1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is XJRVCHDJOIYZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrClN6O/c1-17-25-26(23-15-16-24(30)38-23)36-22-10-6-5-9-21(22)33-27(32-19-13-11-18(31)12-14-19)29(36)34-28(25)37(35-17)20-7-3-2-4-8-20/h2-16,26H,1H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 583.88 g/mol, XLogP of 7.98, 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)-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 is sourced from PubChem (CID 4977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).