(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione

C27H28F2N4O2 — CID 176564800

IUPAC(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
SMILESNC1=NC2CC/C=C\c3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)C(CC(F)F)N1C(=O)C2
InChIInChI=1S/C27H28F2N4O2/c28-24(29)15-23-18-5-3-6-19(13-18)26(35)32-22-11-10-17-9-8-16(12-21(17)22)4-1-2-7-20-14-25(34)33(23)27(30)31-20/h1,3-6,8-9,12-13,20,22-24H,2,7,10-11,14-15H2,(H2,30,31)(H,32,35)/b4-1-
InChIKeyBESCSUMREDVSNX-RJRFIUFISA-N
MW478.54 g/mol
LogP4.52
Rot. Bonds2

About (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione

(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione (PubChem CID 176564800) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione.

Molecular Properties

Compound Name(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
PubChem CID176564800
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
SMILESNC1=NC2CC/C=C\c3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)C(CC(F)F)N1C(=O)C2
InChIInChI=1S/C27H28F2N4O2/c28-24(29)15-23-18-5-3-6-19(13-18)26(35)32-22-11-10-17-9-8-16(12-21(17)22)4-1-2-7-20-14-25(34)33(23)27(30)31-20/h1,3-6,8-9,12-13,20,22-24H,2,7,10-11,14-15H2,(H2,30,31)(H,32,35)/b4-1-
InChIKeyBESCSUMREDVSNX-RJRFIUFISA-N
XLogP4.52
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The IUPAC name of (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione (CID 176564800) is (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione.
What is the SMILES notation for (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The canonical SMILES for (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione is NC1=NC2CC/C=C\c3ccc4c(c3)C(CC4)NC(=O)c3cccc(c3)C(CC(F)F)N1C(=O)C2.
What is the InChIKey of (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The InChIKey is BESCSUMREDVSNX-RJRFIUFISA-N. The full InChI is InChI=1S/C27H28F2N4O2/c28-24(29)15-23-18-5-3-6-19(13-18)26(35)32-22-11-10-17-9-8-16(12-21(17)22)4-1-2-7-20-14-25(34)33(23)27(30)31-20/h1,3-6,8-9,12-13,20,22-24H,2,7,10-11,14-15H2,(H2,30,31)(H,32,35)/b4-1-.
What are the key properties of (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
(16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione has a molecular weight of 478.54 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-11-amino-9-(2,2-difluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione is sourced from PubChem (CID 176564800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).