N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

C27H30N6O2 — CID 19056670

IUPACN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C27H30N6O2/c1-18-26-22(12-27(2,3)13-24(26)34)31-21-6-4-5-7-23(21)33(18)15-25(35)30-20-10-8-19(9-11-20)14-32-17-28-16-29-32/h4-11,16-18,31H,12-15H2,1-3H3,(H,30,35)
InChIKeyXWKSSPFYXMCJBD-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.23
Rot. Bonds5

About N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 19056670) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
PubChem CID19056670
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C27H30N6O2/c1-18-26-22(12-27(2,3)13-24(26)34)31-21-6-4-5-7-23(21)33(18)15-25(35)30-20-10-8-19(9-11-20)14-32-17-28-16-29-32/h4-11,16-18,31H,12-15H2,1-3H3,(H,30,35)
InChIKeyXWKSSPFYXMCJBD-UHFFFAOYSA-N
XLogP4.23
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (CID 19056670) is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is CC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is XWKSSPFYXMCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18-26-22(12-27(2,3)13-24(26)34)31-21-6-4-5-7-23(21)33(18)15-25(35)30-20-10-8-19(9-11-20)14-32-17-28-16-29-32/h4-11,16-18,31H,12-15H2,1-3H3,(H,30,35).
What are the key properties of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 470.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 19056670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).