(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H19ClN4O2 — CID 172673536

IUPAC(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(Cl)cn1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2
InChIInChI=1S/C22H19ClN4O2/c23-17-4-5-19(25-10-17)22(29)26-11-14-7-16(13-26)20-8-15(9-21(28)27(20)12-14)18-3-1-2-6-24-18/h1-6,8-10,14,16H,7,11-13H2/t14-,16+/m0/s1
InChIKeyIYLVVVGXBXSNJS-GOEBONIOSA-N
MW406.87 g/mol
LogP3.22
Rot. Bonds2

About (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172673536) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172673536
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(Cl)cn1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2
InChIInChI=1S/C22H19ClN4O2/c23-17-4-5-19(25-10-17)22(29)26-11-14-7-16(13-26)20-8-15(9-21(28)27(20)12-14)18-3-1-2-6-24-18/h1-6,8-10,14,16H,7,11-13H2/t14-,16+/m0/s1
InChIKeyIYLVVVGXBXSNJS-GOEBONIOSA-N
XLogP3.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670031
(1R,9S)-11-[(2R)-2-hydroxy-2-phenylacetyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673025
(1R,9S)-11-[3-(2-methylimidazol-1-yl)propanoyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658328
(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504511
(1R,9S)-11-[(3S)-3-hydroxy-3-phenylpropyl]-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673656
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(6-oxo-1H-pyridazine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640480
(1R,9S)-4-(6-aminopyrimidin-4-yl)-11-(pyridazine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656929
(1R,9S)-11-(2-methoxypyrimidine-5-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657933
methyl 2-[[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 175643867
6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
CID 175644500
(1R,9S)-11-(2-aminopyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172665329

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172673536) is (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(Cl)cn1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IYLVVVGXBXSNJS-GOEBONIOSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-17-4-5-19(25-10-17)22(29)26-11-14-7-16(13-26)20-8-15(9-21(28)27(20)12-14)18-3-1-2-6-24-18/h1-6,8-10,14,16H,7,11-13H2/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.87 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(5-chloropyridine-2-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172673536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).