(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile

C22H17N3O3 — CID 10785446

IUPAC(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cc1
InChIInChI=1S/C22H17N3O3/c1-12-7-9-13(10-8-12)17-14(11-23)22-25(15-5-3-4-6-16(15)28-22)19-18(17)20(26)24(2)21(19)27/h3-10,17-19H,1-2H3/t17-,18-,19+/m1/s1
InChIKeyGDBVYSYPNYNQEM-QRVBRYPASA-N
MW371.40 g/mol
LogP2.71
Rot. Bonds1

About (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile

(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile (PubChem CID 10785446) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile.

Molecular Properties

Compound Name(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile
PubChem CID10785446
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cc1
InChIInChI=1S/C22H17N3O3/c1-12-7-9-13(10-8-12)17-14(11-23)22-25(15-5-3-4-6-16(15)28-22)19-18(17)20(26)24(2)21(19)27/h3-10,17-19H,1-2H3/t17-,18-,19+/m1/s1
InChIKeyGDBVYSYPNYNQEM-QRVBRYPASA-N
XLogP2.71
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile?
The IUPAC name of (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile (CID 10785446) is (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile.
What is the SMILES notation for (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile?
The canonical SMILES for (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile is Cc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cc1.
What is the InChIKey of (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile?
The InChIKey is GDBVYSYPNYNQEM-QRVBRYPASA-N. The full InChI is InChI=1S/C22H17N3O3/c1-12-7-9-13(10-8-12)17-14(11-23)22-25(15-5-3-4-6-16(15)28-22)19-18(17)20(26)24(2)21(19)27/h3-10,17-19H,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile?
(2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4-methyl-7-(4-methylphenyl)-3,5-dioxo-10-oxa-1,4-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-8,11,13,15-tetraene-8-carbonitrile is sourced from PubChem (CID 10785446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).