1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide

C20H23F3N8O2 — CID 123369327

IUPAC1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide
SMILESN/C=N/C(=N\CC(F)(F)F)c1cn2c(n1)-c1ccc(N3CCNCC3C(N)=O)cc1OCC2
InChIInChI=1S/C20H23F3N8O2/c21-20(22,23)10-27-18(28-11-24)14-9-30-5-6-33-16-7-12(1-2-13(16)19(30)29-14)31-4-3-26-8-15(31)17(25)32/h1-2,7,9,11,15,26H,3-6,8,10H2,(H2,25,32)(H2,24,27,28)
InChIKeyAOAPEPUCKPWONE-UHFFFAOYSA-N
MW464.45 g/mol
LogP0.50
Rot. Bonds4

About 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide

1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide (PubChem CID 123369327) has the molecular formula C20H23F3N8O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide
PubChem CID123369327
Molecular FormulaC20H23F3N8O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide
SMILESN/C=N/C(=N\CC(F)(F)F)c1cn2c(n1)-c1ccc(N3CCNCC3C(N)=O)cc1OCC2
InChIInChI=1S/C20H23F3N8O2/c21-20(22,23)10-27-18(28-11-24)14-9-30-5-6-33-16-7-12(1-2-13(16)19(30)29-14)31-4-3-26-8-15(31)17(25)32/h1-2,7,9,11,15,26H,3-6,8,10H2,(H2,25,32)(H2,24,27,28)
InChIKeyAOAPEPUCKPWONE-UHFFFAOYSA-N
XLogP0.50
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide?
The IUPAC name of 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide (CID 123369327) is 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide?
The canonical SMILES for 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide is N/C=N/C(=N\CC(F)(F)F)c1cn2c(n1)-c1ccc(N3CCNCC3C(N)=O)cc1OCC2.
What is the InChIKey of 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide?
The InChIKey is AOAPEPUCKPWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O2/c21-20(22,23)10-27-18(28-11-24)14-9-30-5-6-33-16-7-12(1-2-13(16)19(30)29-14)31-4-3-26-8-15(31)17(25)32/h1-2,7,9,11,15,26H,3-6,8,10H2,(H2,25,32)(H2,24,27,28).
What are the key properties of 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide?
1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-2-carboxamide is sourced from PubChem (CID 123369327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).