4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide

C27H25N3O — CID 46091982

IUPAC4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C27H25N3O/c1-18-7-2-3-9-22(18)17-28-27(31)21-15-13-20(14-16-21)25-24-12-6-10-19-8-4-5-11-23(19)26(24)30-29-25/h2-5,7-9,11,13-16H,6,10,12,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyPRISQBLFECNWBL-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.47
Rot. Bonds4

About 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide

4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 46091982) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide
PubChem CID46091982
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C27H25N3O/c1-18-7-2-3-9-22(18)17-28-27(31)21-15-13-20(14-16-21)25-24-12-6-10-19-8-4-5-11-23(19)26(24)30-29-25/h2-5,7-9,11,13-16H,6,10,12,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyPRISQBLFECNWBL-UHFFFAOYSA-N
XLogP5.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide (CID 46091982) is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CNC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1.
What is the InChIKey of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is PRISQBLFECNWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-18-7-2-3-9-22(18)17-28-27(31)21-15-13-20(14-16-21)25-24-12-6-10-19-8-4-5-11-23(19)26(24)30-29-25/h2-5,7-9,11,13-16H,6,10,12,17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide?
4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 46091982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).