13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

C24H17F2N9 — CID 58335150

IUPAC13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1ccc(CN2c3ccccc3-n3nnnc3-c3cnc(NCc4cccnc4)nc32)cc1F
InChIInChI=1S/C24H17F2N9/c25-18-8-7-15(10-19(18)26)14-34-20-5-1-2-6-21(20)35-23(31-32-33-35)17-13-29-24(30-22(17)34)28-12-16-4-3-9-27-11-16/h1-11,13H,12,14H2,(H,28,29,30)
InChIKeyMPPNVJHUCJCUDT-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.06
Rot. Bonds5

About 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (PubChem CID 58335150) has the molecular formula C24H17F2N9 and a molecular weight of 469.46 g/mol. Its IUPAC name is 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.

Molecular Properties

Compound Name13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
PubChem CID58335150
Molecular FormulaC24H17F2N9
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1ccc(CN2c3ccccc3-n3nnnc3-c3cnc(NCc4cccnc4)nc32)cc1F
InChIInChI=1S/C24H17F2N9/c25-18-8-7-15(10-19(18)26)14-34-20-5-1-2-6-21(20)35-23(31-32-33-35)17-13-29-24(30-22(17)34)28-12-16-4-3-9-27-11-16/h1-11,13H,12,14H2,(H,28,29,30)
InChIKeyMPPNVJHUCJCUDT-UHFFFAOYSA-N
XLogP4.06
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The IUPAC name of 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (CID 58335150) is 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.
What is the SMILES notation for 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The canonical SMILES for 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is Fc1ccc(CN2c3ccccc3-n3nnnc3-c3cnc(NCc4cccnc4)nc32)cc1F.
What is the InChIKey of 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The InChIKey is MPPNVJHUCJCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N9/c25-18-8-7-15(10-19(18)26)14-34-20-5-1-2-6-21(20)35-23(31-32-33-35)17-13-29-24(30-22(17)34)28-12-16-4-3-9-27-11-16/h1-11,13H,12,14H2,(H,28,29,30).
What are the key properties of 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine has a molecular weight of 469.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is sourced from PubChem (CID 58335150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).