6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one

C21H16BF2N5O2 — CID 166076579

IUPAC6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
SMILESC/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccnc1N
InChIInChI=1S/C21H16BF2N5O2/c1-26-9-14-12(4-6-28-19(14)25)11-7-16-15(17(23)8-11)10-29-20(30)13-3-2-5-27-18(13)21(29,31)22(16)24/h2-9,31H,10H2,1H3,(H2,25,28)/b26-9+
InChIKeyHNKBYRZVKLATTE-JQAMDZJQSA-N
MW419.20 g/mol
LogP1.44
Rot. Bonds2

About 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one

6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one (PubChem CID 166076579) has the molecular formula C21H16BF2N5O2 and a molecular weight of 419.20 g/mol. Its IUPAC name is 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one.

Molecular Properties

Compound Name6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
PubChem CID166076579
Molecular FormulaC21H16BF2N5O2
Molecular Weight419.20 g/mol
Exact Mass419.14
IUPAC Name6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
SMILESC/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccnc1N
InChIInChI=1S/C21H16BF2N5O2/c1-26-9-14-12(4-6-28-19(14)25)11-7-16-15(17(23)8-11)10-29-20(30)13-3-2-5-27-18(13)21(29,31)22(16)24/h2-9,31H,10H2,1H3,(H2,25,28)/b26-9+
InChIKeyHNKBYRZVKLATTE-JQAMDZJQSA-N
XLogP1.44
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one with MolForge

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Related Compounds

6-[1-hydroxy-4-[[1-[1-[4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide
CID 57803281
6-[1-hydroxy-4-[[(3S)-1-[1-[4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrrolidin-3-yl]amino]cyclohexyl]-N-methylpyridine-3-carboxamide
CID 67011321
4-cyclopropyl-6-[7-(2,4-difluorophenyl)-7-hydroxy-5-oxopyrrolo[3,4-b]pyridin-6-yl]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 139404674
4-[[(1S)-1-[2,5-difluoro-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 156261738
6-[1-Hydroxy-4-[[1-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 158936445
CID 166076484
CID 166076484
CID 166076661
CID 166076661
CID 166076692
CID 166076692
2-[[[4-[2-Amino-3-(methyliminomethyl)-4-pyridinyl]-2-fluoro-6-methylphenyl]methyl-methylamino]-dihydroxymethyl]pyridine-3-carbaldehyde
CID 166076779
CID 166076799
CID 166076799
6-[3-Amino-4-methyl-2-(methyliminomethyl)phenyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
CID 166076824
6-[[2,6-difluoro-4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528236

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one?
The IUPAC name of 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one (CID 166076579) is 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one.
What is the SMILES notation for 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one?
The canonical SMILES for 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one is C/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccnc1N.
What is the InChIKey of 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one?
The InChIKey is HNKBYRZVKLATTE-JQAMDZJQSA-N. The full InChI is InChI=1S/C21H16BF2N5O2/c1-26-9-14-12(4-6-28-19(14)25)11-7-16-15(17(23)8-11)10-29-20(30)13-3-2-5-27-18(13)21(29,31)22(16)24/h2-9,31H,10H2,1H3,(H2,25,28)/b26-9+.
What are the key properties of 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one?
6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one has a molecular weight of 419.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one is sourced from PubChem (CID 166076579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).