2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide

C21H18F2N6O2 — CID 147659417

IUPAC2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCn1cc(C(=N/c3ccc(F)cc3F)/N=C/N)nc1-2
InChIInChI=1S/C21H18F2N6O2/c1-25-21(30)12-2-4-14-18(8-12)31-7-6-29-10-17(28-20(14)29)19(26-11-24)27-16-5-3-13(22)9-15(16)23/h2-5,8-11H,6-7H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyGLBFUSJDCNRCJJ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.65
Rot. Bonds3

About 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide

2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide (PubChem CID 147659417) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
PubChem CID147659417
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)OCCn1cc(C(=N/c3ccc(F)cc3F)/N=C/N)nc1-2
InChIInChI=1S/C21H18F2N6O2/c1-25-21(30)12-2-4-14-18(8-12)31-7-6-29-10-17(28-20(14)29)19(26-11-24)27-16-5-3-13(22)9-15(16)23/h2-5,8-11H,6-7H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyGLBFUSJDCNRCJJ-UHFFFAOYSA-N
XLogP2.65
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(aminomethylidene)-9-bromo-N'-propan-2-yl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboximidamide
CID 126712916
10-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 71743273
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
9-bromo-N-(dimethylaminomethylidene)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 58204902
N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide
CID 123952793
N-(1-aminoethylidene)-9-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;ethane
CID 144700985
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123427289
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 160528366
methyl 2-(3-propan-2-ylphenyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxylate
CID 58204347
10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714694
3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 141378448
1-(5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl)ethanone
CID 58204331

Frequently Asked Questions

What is the IUPAC name of 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The IUPAC name of 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide (CID 147659417) is 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide.
What is the SMILES notation for 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The canonical SMILES for 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide is CNC(=O)c1ccc2c(c1)OCCn1cc(C(=N/c3ccc(F)cc3F)/N=C/N)nc1-2.
What is the InChIKey of 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
The InChIKey is GLBFUSJDCNRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-25-21(30)12-2-4-14-18(8-12)31-7-6-29-10-17(28-20(14)29)19(26-11-24)27-16-5-3-13(22)9-15(16)23/h2-5,8-11H,6-7H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide?
2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(aminomethylidene)-N'-(2,4-difluorophenyl)carbamimidoyl]-N-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-9-carboxamide is sourced from PubChem (CID 147659417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).