7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C27H21N3O4 — CID 3832644

IUPAC7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc5ccccc5c4)C(=O)C3C3C=CC=NN32)cc1
InChIInChI=1S/C27H21N3O4/c1-34-20-12-9-17(10-13-20)25(31)24-23-22(21-7-4-14-28-30(21)24)26(32)29(27(23)33)19-11-8-16-5-2-3-6-18(16)15-19/h2-15,21-24H,1H3
InChIKeyBMWNHSWRPZEIEQ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.45
Rot. Bonds4

About 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 3832644) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID3832644
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESCOc1ccc(C(=O)C2C3C(=O)N(c4ccc5ccccc5c4)C(=O)C3C3C=CC=NN32)cc1
InChIInChI=1S/C27H21N3O4/c1-34-20-12-9-17(10-13-20)25(31)24-23-22(21-7-4-14-28-30(21)24)26(32)29(27(23)33)19-11-8-16-5-2-3-6-18(16)15-19/h2-15,21-24H,1H3
InChIKeyBMWNHSWRPZEIEQ-UHFFFAOYSA-N
XLogP3.45
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenyl)-7-(4-methoxybenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3627725
(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
(1S,2R,6R,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 124894929
(1R,2S,6S,7S)-7-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 51453398
(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-[(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
(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,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-[(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,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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of 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) is 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is COc1ccc(C(=O)C2C3C(=O)N(c4ccc5ccccc5c4)C(=O)C3C3C=CC=NN32)cc1.
What is the InChIKey of 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is BMWNHSWRPZEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-34-20-12-9-17(10-13-20)25(31)24-23-22(21-7-4-14-28-30(21)24)26(32)29(27(23)33)19-11-8-16-5-2-3-6-18(16)15-19/h2-15,21-24H,1H3.
What are the key properties of 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 451.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxybenzoyl)-4-naphthalen-2-yl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 3832644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).