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

C23H19BF2N4O2 — CID 166076824

IUPAC6-[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
SMILESC/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccc(C)c1N
InChIInChI=1S/C23H19BF2N4O2/c1-12-5-6-14(16(10-28-2)20(12)27)13-8-18-17(19(25)9-13)11-30-22(31)15-4-3-7-29-21(15)23(30,32)24(18)26/h3-10,32H,11,27H2,1-2H3/b28-10+
InChIKeyGHLPOCHRXAMUGC-ORBVJSQLSA-N
MW432.24 g/mol
LogP2.35
Rot. Bonds2

About 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

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 (PubChem CID 166076824) has the molecular formula C23H19BF2N4O2 and a molecular weight of 432.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166076824
Molecular FormulaC23H19BF2N4O2
Molecular Weight432.24 g/mol
Exact Mass432.16
IUPAC Name6-[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
SMILESC/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccc(C)c1N
InChIInChI=1S/C23H19BF2N4O2/c1-12-5-6-14(16(10-28-2)20(12)27)13-8-18-17(19(25)9-13)11-30-22(31)15-4-3-7-29-21(15)23(30,32)24(18)26/h3-10,32H,11,27H2,1-2H3/b28-10+
InChIKeyGHLPOCHRXAMUGC-ORBVJSQLSA-N
XLogP2.35
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-[(3,5-Difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69228253
4-Ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69228556
3-[4-[2-[[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethylidene]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 140049878
2-(2,6-Dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195632
1-[3-(5-fluoro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-5H-indeno[1,2-c]pyridine-4-carboxamide
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CID 166076399
CID 166076399
CID 166076400
CID 166076400
6-[[2-Fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076446
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CID 166076461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/c1c(-c2cc(F)c3c(c2)B(F)C2(O)c4ncccc4C(=O)N2C3)ccc(C)c1N.
What is the InChIKey of 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?
The InChIKey is GHLPOCHRXAMUGC-ORBVJSQLSA-N. The full InChI is InChI=1S/C23H19BF2N4O2/c1-12-5-6-14(16(10-28-2)20(12)27)13-8-18-17(19(25)9-13)11-30-22(31)15-4-3-7-29-21(15)23(30,32)24(18)26/h3-10,32H,11,27H2,1-2H3/b28-10+.
What are the key properties of 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?
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 has a molecular weight of 432.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166076824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).