[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate

C24H18FN3O5 — CID 41015554

IUPAC[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18FN3O5/c1-13(29)33-17-9-7-14(8-10-17)22(30)21-20-19(18-6-3-11-26-28(18)21)23(31)27(24(20)32)16-5-2-4-15(25)12-16/h2-12,18-21H,1H3/t18-,19-,20-,21+/m1/s1
InChIKeySXAWMYQDSKGJHW-NCYKPQTJSA-N
MW447.42 g/mol
LogP2.35
Rot. Bonds4

About [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate

[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate (PubChem CID 41015554) has the molecular formula C24H18FN3O5 and a molecular weight of 447.42 g/mol. Its IUPAC name is [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
PubChem CID41015554
Molecular FormulaC24H18FN3O5
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18FN3O5/c1-13(29)33-17-9-7-14(8-10-17)22(30)21-20-19(18-6-3-11-26-28(18)21)23(31)27(24(20)32)16-5-2-4-15(25)12-16/h2-12,18-21H,1H3/t18-,19-,20-,21+/m1/s1
InChIKeySXAWMYQDSKGJHW-NCYKPQTJSA-N
XLogP2.35
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
The IUPAC name of [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate (CID 41015554) is [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1.
What is the InChIKey of [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
The InChIKey is SXAWMYQDSKGJHW-NCYKPQTJSA-N. The full InChI is InChI=1S/C24H18FN3O5/c1-13(29)33-17-9-7-14(8-10-17)22(30)21-20-19(18-6-3-11-26-28(18)21)23(31)27(24(20)32)16-5-2-4-15(25)12-16/h2-12,18-21H,1H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
[4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate has a molecular weight of 447.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S,6R,7S)-4-(3-fluorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate is sourced from PubChem (CID 41015554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).