[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

C28H21N3O5 — CID 124894049

IUPAC[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
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C28H21N3O5/c1-16(32)36-19-13-11-18(12-14-19)26(33)25-24-23(22-10-5-15-29-31(22)25)27(34)30(28(24)35)21-9-4-7-17-6-2-3-8-20(17)21/h2-15,22-25H,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyBABKAYNXVYZGGU-RCTAOEEJSA-N
MW479.49 g/mol
LogP3.36
Rot. Bonds4

About [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

[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 (PubChem CID 124894049) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124894049
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name[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
SMILESCC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=CC=NN32)cc1
InChIInChI=1S/C28H21N3O5/c1-16(32)36-19-13-11-18(12-14-19)26(33)25-24-23(22-10-5-15-29-31(22)25)27(34)30(28(24)35)21-9-4-7-17-6-2-3-8-20(17)21/h2-15,22-25H,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyBABKAYNXVYZGGU-RCTAOEEJSA-N
XLogP3.36
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.36
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-[(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
[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-[(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
[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
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,6S,7R)-7-benzoyl-4-(2-methoxyphenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27787191
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-naphthalen-1-yl-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 3391926
(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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=CC=NN32)cc1.
What is the InChIKey of [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?
The InChIKey is BABKAYNXVYZGGU-RCTAOEEJSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-16(32)36-19-13-11-18(12-14-19)26(33)25-24-23(22-10-5-15-29-31(22)25)27(34)30(28(24)35)21-9-4-7-17-6-2-3-8-20(17)21/h2-15,22-25H,1H3/t22-,23+,24-,25+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 479.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 124894049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).