N-(1,3-benzodioxol-5-yl)-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

C32H23FN6O2 — CID 3796145

IUPACN-(1,3-benzodioxol-5-yl)-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)c2c1C(c1ccccc1F)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H23FN6O2/c1-19-28-29(22-11-5-6-12-23(22)33)38-25-14-8-7-13-24(25)35-30(34-20-15-16-26-27(17-20)41-18-40-26)32(38)36-31(28)39(37-19)21-9-3-2-4-10-21/h2-17,29H,18H2,1H3,(H,34,35)
InChIKeyPSONZLIWQXSLJF-UHFFFAOYSA-N
MW542.57 g/mol
LogP6.84
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-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

N-(1,3-benzodioxol-5-yl)-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 3796145) has the molecular formula C32H23FN6O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-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 NameN-(1,3-benzodioxol-5-yl)-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 CID3796145
Molecular FormulaC32H23FN6O2
Molecular Weight542.57 g/mol
Exact Mass542.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-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)c2c1C(c1ccccc1F)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21
InChIInChI=1S/C32H23FN6O2/c1-19-28-29(22-11-5-6-12-23(22)33)38-25-14-8-7-13-24(25)35-30(34-20-15-16-26-27(17-20)41-18-40-26)32(38)36-31(28)39(37-19)21-9-3-2-4-10-21/h2-17,29H,18H2,1H3,(H,34,35)
InChIKeyPSONZLIWQXSLJF-UHFFFAOYSA-N
XLogP6.84
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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 3796145) is N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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)c2c1C(c1ccccc1F)N1C(=N2)C(Nc2ccc3c(c2)OCO3)=Nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-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 PSONZLIWQXSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6O2/c1-19-28-29(22-11-5-6-12-23(22)33)38-25-14-8-7-13-24(25)35-30(34-20-15-16-26-27(17-20)41-18-40-26)32(38)36-31(28)39(37-19)21-9-3-2-4-10-21/h2-17,29H,18H2,1H3,(H,34,35).
What are the key properties of N-(1,3-benzodioxol-5-yl)-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?
N-(1,3-benzodioxol-5-yl)-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 542.57 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-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 3796145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).