2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C18H14FN3O2 — CID 11220997

IUPAC2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32
InChIInChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7,10,24H,8-9H2,(H,20,23)/b21-10+
InChIKeyDZFLWZCKPVJFAH-UFFVCSGVSA-N
MW323.33 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 11220997) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID11220997
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32
InChIInChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7,10,24H,8-9H2,(H,20,23)/b21-10+
InChIKeyDZFLWZCKPVJFAH-UFFVCSGVSA-N
XLogP3.00
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 11220997) is 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is O=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is DZFLWZCKPVJFAH-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7,10,24H,8-9H2,(H,20,23)/b21-10+.
What are the key properties of 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 323.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(E)-hydroxyiminomethyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 11220997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).