(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C21H19N3O3 — CID 99990165

IUPAC(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C21H19N3O3/c25-19(23-15-4-2-1-3-5-15)17-16-6-9-21(27-16)13-24(20(26)18(17)21)12-14-7-10-22-11-8-14/h1-11,16-18H,12-13H2,(H,23,25)/t16-,17-,18+,21+/m1/s1
InChIKeyZIBLVJPAVSRSNK-WIRSXHRWSA-N
MW361.40 g/mol
LogP2.00
Rot. Bonds4

About (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99990165) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID99990165
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C21H19N3O3/c25-19(23-15-4-2-1-3-5-15)17-16-6-9-21(27-16)13-24(20(26)18(17)21)12-14-7-10-22-11-8-14/h1-11,16-18H,12-13H2,(H,23,25)/t16-,17-,18+,21+/m1/s1
InChIKeyZIBLVJPAVSRSNK-WIRSXHRWSA-N
XLogP2.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S,6S,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 25427638
(1S,5R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639783
(1S,7R)-3-(furan-2-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 132940057
(1R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100886659
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1R,7R)-4-oxo-3-(2-phenylethyl)-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521270
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
(1R,5R,6S,7R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124808331
(1R,5R,6R,7R)-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98768078
(1S,5S,6S,7S)-N-(3-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 23304159
(1R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532570
(5R,6S)-N-(2-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83275572

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99990165) is (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(Cc3ccncc3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is ZIBLVJPAVSRSNK-WIRSXHRWSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-19(23-15-4-2-1-3-5-15)17-16-6-9-21(27-16)13-24(20(26)18(17)21)12-14-7-10-22-11-8-14/h1-11,16-18H,12-13H2,(H,23,25)/t16-,17-,18+,21+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-4-oxo-N-phenyl-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99990165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).