(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

C21H21N5O3 — CID 172668895

IUPAC(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
SMILESNCc1nc(C(=O)N2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)co1
InChIInChI=1S/C21H21N5O3/c22-7-19-24-17(12-29-19)21(28)25-9-13-4-16(11-25)18-5-15(6-20(27)26(18)10-13)14-2-1-3-23-8-14/h1-3,5-6,8,12-13,16H,4,7,9-11,22H2/t13-,16+/m0/s1
InChIKeyANXQEXQSWCCJRE-XJKSGUPXSA-N
MW391.43 g/mol
LogP1.62
Rot. Bonds3

About (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

(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 (PubChem CID 172668895) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172668895
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(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
SMILESNCc1nc(C(=O)N2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)co1
InChIInChI=1S/C21H21N5O3/c22-7-19-24-17(12-29-19)21(28)25-9-13-4-16(11-25)18-5-15(6-20(27)26(18)10-13)14-2-1-3-23-8-14/h1-3,5-6,8,12-13,16H,4,7,9-11,22H2/t13-,16+/m0/s1
InChIKeyANXQEXQSWCCJRE-XJKSGUPXSA-N
XLogP1.62
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(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-(4-hydroxybenzoyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660057
(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-(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)-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
(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644081
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
(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
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662574
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCc1nc(C(=O)N2C[C@@H]3C[C@H](C2)c2cc(-c4cccnc4)cc(=O)n2C3)co1.
What is the InChIKey of (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?
The InChIKey is ANXQEXQSWCCJRE-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H21N5O3/c22-7-19-24-17(12-29-19)21(28)25-9-13-4-16(11-25)18-5-15(6-20(27)26(18)10-13)14-2-1-3-23-8-14/h1-3,5-6,8,12-13,16H,4,7,9-11,22H2/t13-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172668895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).