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

C24H18ClN3O5 — CID 40955840

IUPAC[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18ClN3O5/c1-13(29)33-17-10-4-14(5-11-17)22(30)21-20-19(18-3-2-12-26-28(18)21)23(31)27(24(20)32)16-8-6-15(25)7-9-16/h2-12,18-21H,1H3/t18-,19-,20-,21-/m1/s1
InChIKeyGZBMHJWVHBUUCC-XRXFAXGQSA-N
MW463.88 g/mol
LogP2.86
Rot. Bonds4

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

[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate (PubChem CID 40955840) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is [4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
PubChem CID40955840
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C24H18ClN3O5/c1-13(29)33-17-10-4-14(5-11-17)22(30)21-20-19(18-3-2-12-26-28(18)21)23(31)27(24(20)32)16-8-6-15(25)7-9-16/h2-12,18-21H,1H3/t18-,19-,20-,21-/m1/s1
InChIKeyGZBMHJWVHBUUCC-XRXFAXGQSA-N
XLogP2.86
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 52.86
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,7R)-4-(4-chlorophenyl)-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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Related Compounds

[4-[(1S,2S,6R,7S)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 26885900
[4-[(1R,2R,6R,7S)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 6578321
[4-[(1R,2R,6S,7R)-7-benzoyl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-dien-4-yl]phenyl] acetate
CID 27829318
[4-[4-(2,4-dichlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 3821589
4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
[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
(1S,2R,6S,7R)-4-(4-acetylphenyl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 11905675
[4-[(1R,2R,6R,7S)-4-naphthalen-1-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate
CID 124894049
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3832644
(1R,2R,6R,7S)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894849
(1R,2R,6S,7R)-7-(4-methoxybenzoyl)-4-(4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41067025
4-(4-chlorophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 4516792

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate (CID 40955840) is [4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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,7R)-4-(4-chlorophenyl)-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,7R)-4-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1.
What is the InChIKey of [4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
The InChIKey is GZBMHJWVHBUUCC-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-13(29)33-17-10-4-14(5-11-17)22(30)21-20-19(18-3-2-12-26-28(18)21)23(31)27(24(20)32)16-8-6-15(25)7-9-16/h2-12,18-21H,1H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of [4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carbonyl]phenyl] acetate?
[4-[(1R,2S,6R,7R)-4-(4-chlorophenyl)-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 463.88 g/mol, XLogP of 2.86, 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,7R)-4-(4-chlorophenyl)-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 40955840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).