(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C22H15FN4O5 — CID 51450695

IUPAC(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C22H15FN4O5/c23-13-5-2-6-14(11-13)25-21(29)17-16-8-3-9-24-26(16)19(18(17)22(25)30)20(28)12-4-1-7-15(10-12)27(31)32/h1-11,16-19H/t16-,17-,18+,19+/m1/s1
InChIKeyVJMJZTNTJYQAQD-YRXWBPOGSA-N
MW434.38 g/mol
LogP2.33
Rot. Bonds4

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

(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 51450695) has the molecular formula C22H15FN4O5 and a molecular weight of 434.38 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID51450695
Molecular FormulaC22H15FN4O5
Molecular Weight434.38 g/mol
Exact Mass434.10
IUPAC Name(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C22H15FN4O5/c23-13-5-2-6-14(11-13)25-21(29)17-16-8-3-9-24-26(16)19(18(17)22(25)30)20(28)12-4-1-7-15(10-12)27(31)32/h1-11,16-19H/t16-,17-,18+,19+/m1/s1
InChIKeyVJMJZTNTJYQAQD-YRXWBPOGSA-N
XLogP2.33
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7S)-7-(3-nitrobenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 100884853
(1S,2R,6S,7R)-4-(3-fluorophenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27819743
4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3737018
(1R,2R,6S,7R)-4-(2,4-dimethylphenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894184
[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
(1R,2S,6R,7R)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51451800
(1S,2S,6R,7S)-7-benzoyl-4-(4-fluorophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51900853
7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796579
7-benzoyl-4-(2-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
(1S,2R,6S,7R)-7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27752068
(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 98456634
7-(3,4-dimethoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3948072

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 51450695) is (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21.
What is the InChIKey of (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is VJMJZTNTJYQAQD-YRXWBPOGSA-N. The full InChI is InChI=1S/C22H15FN4O5/c23-13-5-2-6-14(11-13)25-21(29)17-16-8-3-9-24-26(16)19(18(17)22(25)30)20(28)12-4-1-7-15(10-12)27(31)32/h1-11,16-19H/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 434.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(3-fluorophenyl)-7-(3-nitrobenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 51450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).