N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

C22H25FN6O2 — CID 165126402

IUPACN-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESC=NN(CCN)c1ccc(CNC(=O)c2c(CC)nc3cc4c(cn23)OCC4)cc1F
InChIInChI=1S/C22H25FN6O2/c1-3-17-21(28-13-19-15(6-9-31-19)11-20(28)27-17)22(30)26-12-14-4-5-18(16(23)10-14)29(25-2)8-7-24/h4-5,10-11,13H,2-3,6-9,12,24H2,1H3,(H,26,30)
InChIKeyUBUOMQHMNAUXOG-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.28
Rot. Bonds8

About N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (PubChem CID 165126402) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
PubChem CID165126402
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESC=NN(CCN)c1ccc(CNC(=O)c2c(CC)nc3cc4c(cn23)OCC4)cc1F
InChIInChI=1S/C22H25FN6O2/c1-3-17-21(28-13-19-15(6-9-31-19)11-20(28)27-17)22(30)26-12-14-4-5-18(16(23)10-14)29(25-2)8-7-24/h4-5,10-11,13H,2-3,6-9,12,24H2,1H3,(H,26,30)
InChIKeyUBUOMQHMNAUXOG-UHFFFAOYSA-N
XLogP2.28
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide with MolForge

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Related Compounds

[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649146
5,6,8-trideuterio-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 158827780
6-chloro-2-ethyl-N-[[3-fluoro-4-(3-methyl-5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165126398
6,8-dideuterio-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-methyl-2-(trideuteriomethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 161394886
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
6-chloro-N-[(5-chloro-3H-indol-2-yl)methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 160588209
2-ethyl-6-methyl-N-[(1-methylindol-6-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469011
6-bromo-2-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469785
N-[[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]methyl]-2-ethyl-6-methoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 121442204
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135194010
2-[4-[[(2-ethyl-6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]-2-fluoroanilino]ethyl-(C-methoxycarbonimidoyl)azanide;platinum
CID 165126536

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The IUPAC name of N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (CID 165126402) is N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.
What is the SMILES notation for N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The canonical SMILES for N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is C=NN(CCN)c1ccc(CNC(=O)c2c(CC)nc3cc4c(cn23)OCC4)cc1F.
What is the InChIKey of N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The InChIKey is UBUOMQHMNAUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-3-17-21(28-13-19-15(6-9-31-19)11-20(28)27-17)22(30)26-12-14-4-5-18(16(23)10-14)29(25-2)8-7-24/h4-5,10-11,13H,2-3,6-9,12,24H2,1H3,(H,26,30).
What are the key properties of N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is sourced from PubChem (CID 165126402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).