(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

C31H22BrFN6 — CID 2068551

IUPAC(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
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1F)N1C(=N2)C(Nc2ccc(Br)cc2)=Nc2ccccc21
InChIInChI=1S/C31H22BrFN6/c1-19-27-28(23-11-5-6-12-24(23)33)38-26-14-8-7-13-25(26)35-29(34-21-17-15-20(32)16-18-21)31(38)36-30(27)39(37-19)22-9-3-2-4-10-22/h2-18,28H,1H3,(H,34,35)/t28-/m0/s1
InChIKeyMWZLODGPENHBHE-NDEPHWFRSA-N
MW577.46 g/mol
LogP7.88
Rot. Bonds3

About (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

(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 (PubChem CID 2068551) has the molecular formula C31H22BrFN6 and a molecular weight of 577.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2068551
Molecular FormulaC31H22BrFN6
Molecular Weight577.46 g/mol
Exact Mass576.11
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1F)N1C(=N2)C(Nc2ccc(Br)cc2)=Nc2ccccc21
InChIInChI=1S/C31H22BrFN6/c1-19-27-28(23-11-5-6-12-24(23)33)38-26-14-8-7-13-25(26)35-29(34-21-17-15-20(32)16-18-21)31(38)36-30(27)39(37-19)22-9-3-2-4-10-22/h2-18,28H,1H3,(H,34,35)/t28-/m0/s1
InChIKeyMWZLODGPENHBHE-NDEPHWFRSA-N
XLogP7.88
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1F)N1C(=N2)C(Nc2ccc(Br)cc2)=Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is MWZLODGPENHBHE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H22BrFN6/c1-19-27-28(23-11-5-6-12-24(23)33)38-26-14-8-7-13-25(26)35-29(34-21-17-15-20(32)16-18-21)31(38)36-30(27)39(37-19)22-9-3-2-4-10-22/h2-18,28H,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.46 g/mol, XLogP of 7.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).