(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

C14H12N4O2 — CID 14403674

IUPAC(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESO=C1[C@@H]2Cc3nc[nH]c3CN2C(=O)N1c1ccccc1
InChIInChI=1S/C14H12N4O2/c19-13-12-6-10-11(16-8-15-10)7-17(12)14(20)18(13)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)/t12-/m0/s1
InChIKeyYXWCJJKMTGPCKU-LBPRGKRZSA-N
MW268.28 g/mol
LogP1.30
Rot. Bonds1

About (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (PubChem CID 14403674) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.

Molecular Properties

Compound Name(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
PubChem CID14403674
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESO=C1[C@@H]2Cc3nc[nH]c3CN2C(=O)N1c1ccccc1
InChIInChI=1S/C14H12N4O2/c19-13-12-6-10-11(16-8-15-10)7-17(12)14(20)18(13)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)/t12-/m0/s1
InChIKeyYXWCJJKMTGPCKU-LBPRGKRZSA-N
XLogP1.30
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
CID 14403696
ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate
CID 14403697
11-tert-butyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
CID 14403687
11-[2-(diethylamino)ethyl]-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
CID 73111332
11-ethyl-10-methylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-12-one
CID 145012352
(10aS)-2-(4-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7632350
11-propyl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
CID 14403726
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
CID 7082297
4-benzyl-11-(4-propan-2-ylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
CID 14403745
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
2-(3-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4891187
2-(4-acetylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 3788765

Frequently Asked Questions

What is the IUPAC name of (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The IUPAC name of (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (CID 14403674) is (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.
What is the SMILES notation for (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The canonical SMILES for (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is O=C1[C@@H]2Cc3nc[nH]c3CN2C(=O)N1c1ccccc1.
What is the InChIKey of (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The InChIKey is YXWCJJKMTGPCKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-13-12-6-10-11(16-8-15-10)7-17(12)14(20)18(13)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
(9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione has a molecular weight of 268.28 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-11-phenyl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is sourced from PubChem (CID 14403674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).