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

C25H23N3O3 — CID 6621956

IUPACN-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
SMILESCC12CC(NC(=O)N1c1ccc(C(=O)NCc3ccccc3)cc1)c1ccccc1O2
InChIInChI=1S/C25H23N3O3/c1-25-15-21(20-9-5-6-10-22(20)31-25)27-24(30)28(25)19-13-11-18(12-14-19)23(29)26-16-17-7-3-2-4-8-17/h2-14,21H,15-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyJKSIOWMHGGJJFT-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.39
Rot. Bonds4

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

N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (PubChem CID 6621956) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
PubChem CID6621956
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
SMILESCC12CC(NC(=O)N1c1ccc(C(=O)NCc3ccccc3)cc1)c1ccccc1O2
InChIInChI=1S/C25H23N3O3/c1-25-15-21(20-9-5-6-10-22(20)31-25)27-24(30)28(25)19-13-11-18(12-14-19)23(29)26-16-17-7-3-2-4-8-17/h2-14,21H,15-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyJKSIOWMHGGJJFT-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The IUPAC name of N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide (CID 6621956) is N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The canonical SMILES for N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is CC12CC(NC(=O)N1c1ccc(C(=O)NCc3ccccc3)cc1)c1ccccc1O2.
What is the InChIKey of N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
The InChIKey is JKSIOWMHGGJJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-25-15-21(20-9-5-6-10-22(20)31-25)27-24(30)28(25)19-13-11-18(12-14-19)23(29)26-16-17-7-3-2-4-8-17/h2-14,21H,15-16H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide?
N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide has a molecular weight of 413.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide is sourced from PubChem (CID 6621956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).