(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

C26H19ClN4O3 — CID 92509063

IUPAC(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2C=CC=NN12
InChIInChI=1S/C26H19ClN4O3/c27-17-8-10-18(11-9-17)29-24(32)23-22-21(20-6-3-13-28-31(20)23)25(33)30(26(22)34)19-12-7-15-4-1-2-5-16(15)14-19/h1-14,20-23H,(H,29,32)/t20-,21+,22+,23-/m0/s1
InChIKeyYJRYARLSNWFHFR-AFXVXQJMSA-N
MW470.92 g/mol
LogP3.85
Rot. Bonds3

About (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide

(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (PubChem CID 92509063) has the molecular formula C26H19ClN4O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
PubChem CID92509063
Molecular FormulaC26H19ClN4O3
Molecular Weight470.92 g/mol
Exact Mass470.11
IUPAC Name(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2C=CC=NN12
InChIInChI=1S/C26H19ClN4O3/c27-17-8-10-18(11-9-17)29-24(32)23-22-21(20-6-3-13-28-31(20)23)25(33)30(26(22)34)19-12-7-15-4-1-2-5-16(15)14-19/h1-14,20-23H,(H,29,32)/t20-,21+,22+,23-/m0/s1
InChIKeyYJRYARLSNWFHFR-AFXVXQJMSA-N
XLogP3.85
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide with MolForge

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Related Compounds

4-(4-bromophenyl)-N-(4-chlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 3797377
(1R,2R,6R,7S)-N-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 124894873
4-(4-fluorophenyl)-3,5-dioxo-N-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide
CID 4689043
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
(1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51669539
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
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
[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
(1R,2S,6S,7R)-4-(3,5-dichlorophenyl)-7-(2,2-dimethylpropanoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 41020778
N-(4-chlorophenyl)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
CID 3740707
N-(4-chlorophenyl)-14-(4-fluorophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3811635

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The IUPAC name of (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide (CID 92509063) is (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide.
What is the SMILES notation for (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The canonical SMILES for (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2C=CC=NN12.
What is the InChIKey of (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
The InChIKey is YJRYARLSNWFHFR-AFXVXQJMSA-N. The full InChI is InChI=1S/C26H19ClN4O3/c27-17-8-10-18(11-9-17)29-24(32)23-22-21(20-6-3-13-28-31(20)23)25(33)30(26(22)34)19-12-7-15-4-1-2-5-16(15)14-19/h1-14,20-23H,(H,29,32)/t20-,21+,22+,23-/m0/s1.
What are the key properties of (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide?
(1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide has a molecular weight of 470.92 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-N-(4-chlorophenyl)-4-naphthalen-2-yl-3,5-dioxo-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-7-carboxamide is sourced from PubChem (CID 92509063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).