(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20N4O3 — CID 100626316

IUPAC(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3/c1-23-20(27)16-6-3-2-5-15(16)19(22-23)21(28)24-10-13-9-14(12-24)17-7-4-8-18(26)25(17)11-13/h2-8,13-14H,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyOBLITNIFCQQLHI-KGLIPLIRSA-N
MW376.42 g/mol
LogP1.35
Rot. Bonds1

About (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 100626316) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID100626316
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1nc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc2c1=O
InChIInChI=1S/C21H20N4O3/c1-23-20(27)16-6-3-2-5-15(16)19(22-23)21(28)24-10-13-9-14(12-24)17-7-4-8-18(26)25(17)11-13/h2-8,13-14H,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyOBLITNIFCQQLHI-KGLIPLIRSA-N
XLogP1.35
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163041434
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
(1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999404
11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4262312
(1S,9S)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206211
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4838591
(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136582425

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 100626316) is (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1nc(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc2c1=O.
What is the InChIKey of (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OBLITNIFCQQLHI-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-23-20(27)16-6-3-2-5-15(16)19(22-23)21(28)24-10-13-9-14(12-24)17-7-4-8-18(26)25(17)11-13/h2-8,13-14H,9-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 376.42 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 100626316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).