1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide

C21H20FN3O4 — CID 163836386

IUPAC1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide
SMILESC[NH+]([O-])C(CC(=O)O)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C21H20FN3O4/c1-25(29)17(10-18(26)27)11-2-4-12(5-3-11)20-14-6-7-23-21(28)15-8-13(22)9-16(24-20)19(14)15/h2-5,8-9,17,24-25H,6-7,10H2,1H3,(H,23,28)(H,26,27)
InChIKeyOICCMYFGKZSTOR-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide

1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide (PubChem CID 163836386) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide.

Molecular Properties

Compound Name1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide
PubChem CID163836386
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide
SMILESC[NH+]([O-])C(CC(=O)O)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C21H20FN3O4/c1-25(29)17(10-18(26)27)11-2-4-12(5-3-11)20-14-6-7-23-21(28)15-8-13(22)9-16(24-20)19(14)15/h2-5,8-9,17,24-25H,6-7,10H2,1H3,(H,23,28)(H,26,27)
InChIKeyOICCMYFGKZSTOR-UHFFFAOYSA-N
XLogP1.79
TPSA109.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide?
The IUPAC name of 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide (CID 163836386) is 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide.
What is the SMILES notation for 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide?
The canonical SMILES for 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide is C[NH+]([O-])C(CC(=O)O)c1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.
What is the InChIKey of 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide?
The InChIKey is OICCMYFGKZSTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-25(29)17(10-18(26)27)11-2-4-12(5-3-11)20-14-6-7-23-21(28)15-8-13(22)9-16(24-20)19(14)15/h2-5,8-9,17,24-25H,6-7,10H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide?
1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide has a molecular weight of 397.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide is sourced from PubChem (CID 163836386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).