15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C24H21ClF3N5O2 — CID 161339689

About 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 161339689) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

• Compound Name: 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
• PubChem CID: 161339689
• Molecular Formula: C24H21ClF3N5O2
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.13
• IUPAC Name: 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
• SMILES: COCc1nnc2n1Cc1c(CCCc3cccc(OC(F)(F)F)c3)ncn1-c1ccc(Cl)cc1-2
• InChI: InChI=1S/C24H21ClF3N5O2/c1-34-13-22-30-31-23-18-11-16(25)8-9-20(18)33-14-29-19(21(33)12-32(22)23)7-3-5-15-4-2-6-17(10-15)35-24(26,27)28/h2,4,6,8-11,14H,3,5,7,12-13H2,1H3
• InChIKey: VMMRPPORKVGWFJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?

The IUPAC name of 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 161339689) is 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

What is the SMILES notation for 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?

The canonical SMILES for 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COCc1nnc2n1Cc1c(CCCc3cccc(OC(F)(F)F)c3)ncn1-c1ccc(Cl)cc1-2.

What is the InChIKey of 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?

The InChIKey is VMMRPPORKVGWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-34-13-22-30-31-23-18-11-16(25)8-9-20(18)33-14-29-19(21(33)12-32(22)23)7-3-5-15-4-2-6-17(10-15)35-24(26,27)28/h2,4,6,8-11,14H,3,5,7,12-13H2,1H3.

What are the key properties of 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?

15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 503.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 161339689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).