(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide

C21H23N3O2 — CID 128617710

IUPAC(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
SMILESCc1coc(-c2cc(NC(=O)N3C[C@@H]4C5C=CC(C5)[C@@H]4C3)ccc2C)n1
InChIInChI=1S/C21H23N3O2/c1-12-3-6-16(8-17(12)20-22-13(2)11-26-20)23-21(25)24-9-18-14-4-5-15(7-14)19(18)10-24/h3-6,8,11,14-15,18-19H,7,9-10H2,1-2H3,(H,23,25)/t14?,15?,18-,19+
InChIKeyRPNCOMOQLMEILQ-GNSZPUGASA-N
MW349.43 g/mol
LogP4.24
Rot. Bonds2

About (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide

(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide (PubChem CID 128617710) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
PubChem CID128617710
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
SMILESCc1coc(-c2cc(NC(=O)N3C[C@@H]4C5C=CC(C5)[C@@H]4C3)ccc2C)n1
InChIInChI=1S/C21H23N3O2/c1-12-3-6-16(8-17(12)20-22-13(2)11-26-20)23-21(25)24-9-18-14-4-5-15(7-14)19(18)10-24/h3-6,8,11,14-15,18-19H,7,9-10H2,1-2H3,(H,23,25)/t14?,15?,18-,19+
InChIKeyRPNCOMOQLMEILQ-GNSZPUGASA-N
XLogP4.24
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The IUPAC name of (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide (CID 128617710) is (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide is Cc1coc(-c2cc(NC(=O)N3C[C@@H]4C5C=CC(C5)[C@@H]4C3)ccc2C)n1.
What is the InChIKey of (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The InChIKey is RPNCOMOQLMEILQ-GNSZPUGASA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12-3-6-16(8-17(12)20-22-13(2)11-26-20)23-21(25)24-9-18-14-4-5-15(7-14)19(18)10-24/h3-6,8,11,14-15,18-19H,7,9-10H2,1-2H3,(H,23,25)/t14?,15?,18-,19+.
What are the key properties of (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide is sourced from PubChem (CID 128617710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).