4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide

C26H25N3O3 — CID 98207701

IUPAC4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-17-7-9-18(10-8-17)16-27-24(30)19-11-13-20(14-12-19)29-25(31)28-22-15-26(29,2)32-23-6-4-3-5-21(22)23/h3-14,22H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t22-,26+/m0/s1
InChIKeyAMLDNEPTCICLQD-BKMJKUGQSA-N
MW427.50 g/mol
LogP4.69
Rot. Bonds4

About 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide

4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 98207701) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID98207701
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-17-7-9-18(10-8-17)16-27-24(30)19-11-13-20(14-12-19)29-25(31)28-22-15-26(29,2)32-23-6-4-3-5-21(22)23/h3-14,22H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t22-,26+/m0/s1
InChIKeyAMLDNEPTCICLQD-BKMJKUGQSA-N
XLogP4.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide (CID 98207701) is 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)cc2)cc1.
What is the InChIKey of 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is AMLDNEPTCICLQD-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-7-9-18(10-8-17)16-27-24(30)19-11-13-20(14-12-19)29-25(31)28-22-15-26(29,2)32-23-6-4-3-5-21(22)23/h3-14,22H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t22-,26+/m0/s1.
What are the key properties of 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide?
4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 98207701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).