2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

C25H22N4O2 — CID 11069607

IUPAC2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccccc1N)C(=O)N3CC2
InChIInChI=1S/C25H22N4O2/c1-15-13-17-11-12-29-22(17)19(14-15)21(16-7-3-2-4-8-16)27-23(25(29)31)28-24(30)18-9-5-6-10-20(18)26/h2-10,13-14,23H,11-12,26H2,1H3,(H,28,30)/t23-/m0/s1
InChIKeyCNRHLSYLZOPCPE-QHCPKHFHSA-N
MW410.48 g/mol
LogP3.07
Rot. Bonds3

About 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide

2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (PubChem CID 11069607) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
PubChem CID11069607
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccccc1N)C(=O)N3CC2
InChIInChI=1S/C25H22N4O2/c1-15-13-17-11-12-29-22(17)19(14-15)21(16-7-3-2-4-8-16)27-23(25(29)31)28-24(30)18-9-5-6-10-20(18)26/h2-10,13-14,23H,11-12,26H2,1H3,(H,28,30)/t23-/m0/s1
InChIKeyCNRHLSYLZOPCPE-QHCPKHFHSA-N
XLogP3.07
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The IUPAC name of 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide (CID 11069607) is 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide.
What is the SMILES notation for 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The canonical SMILES for 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccccc1N)C(=O)N3CC2.
What is the InChIKey of 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
The InChIKey is CNRHLSYLZOPCPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-15-13-17-11-12-29-22(17)19(14-15)21(16-7-3-2-4-8-16)27-23(25(29)31)28-24(30)18-9-5-6-10-20(18)26/h2-10,13-14,23H,11-12,26H2,1H3,(H,28,30)/t23-/m0/s1.
What are the key properties of 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide?
2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide has a molecular weight of 410.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]benzamide is sourced from PubChem (CID 11069607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).