(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H21N3O3 — CID 172660057

IUPAC(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(O)cc1)N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2
InChIInChI=1S/C23H21N3O3/c27-20-5-3-16(4-6-20)23(29)25-12-15-8-19(14-25)21-9-18(10-22(28)26(21)13-15)17-2-1-7-24-11-17/h1-7,9-11,15,19,27H,8,12-14H2/t15-,19+/m0/s1
InChIKeyNKBQXLHGDYILQW-HNAYVOBHSA-N
MW387.44 g/mol
LogP2.88
Rot. Bonds2

About (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172660057) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172660057
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(O)cc1)N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2
InChIInChI=1S/C23H21N3O3/c27-20-5-3-16(4-6-20)23(29)25-12-15-8-19(14-25)21-9-18(10-22(28)26(21)13-15)17-2-1-7-24-11-17/h1-7,9-11,15,19,27H,8,12-14H2/t15-,19+/m0/s1
InChIKeyNKBQXLHGDYILQW-HNAYVOBHSA-N
XLogP2.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(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
(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
(1R,9S)-11-(3-methoxypyridine-4-carbonyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667291
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658864
(1R,9S)-11-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668895
(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
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
methyl 5-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 175645789
4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile
CID 78441808
(1R,9S)-11-(2-imidazol-1-ylethyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645672
4-[(1R,9S)-11-(2-methylpyrazole-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
CID 175644226

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172660057) is (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(O)cc1)N1C[C@@H]2C[C@H](C1)c1cc(-c3cccnc3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NKBQXLHGDYILQW-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-20-5-3-16(4-6-20)23(29)25-12-15-8-19(14-25)21-9-18(10-22(28)26(21)13-15)17-2-1-7-24-11-17/h1-7,9-11,15,19,27H,8,12-14H2/t15-,19+/m0/s1.
What are the key properties of (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 387.44 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172660057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).