N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

C24H28N4O2 — CID 19056658

IUPACN-(pyridin-3-ylmethyl)-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)NCc1cccnc1
InChIInChI=1S/C24H28N4O2/c1-16-23-19(11-24(2,3)12-21(23)29)27-18-8-4-5-9-20(18)28(16)15-22(30)26-14-17-7-6-10-25-13-17/h4-10,13,16,27H,11-12,14-15H2,1-3H3,(H,26,30)
InChIKeyDBIJDXJPUSGFHF-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.66
Rot. Bonds4

About N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 19056658) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
PubChem CID19056658
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-(pyridin-3-ylmethyl)-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)NCc1cccnc1
InChIInChI=1S/C24H28N4O2/c1-16-23-19(11-24(2,3)12-21(23)29)27-18-8-4-5-9-20(18)28(16)15-22(30)26-14-17-7-6-10-25-13-17/h4-10,13,16,27H,11-12,14-15H2,1-3H3,(H,26,30)
InChIKeyDBIJDXJPUSGFHF-UHFFFAOYSA-N
XLogP3.66
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (CID 19056658) is N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-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)NCc1cccnc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is DBIJDXJPUSGFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-23-19(11-24(2,3)12-21(23)29)27-18-8-4-5-9-20(18)28(16)15-22(30)26-14-17-7-6-10-25-13-17/h4-10,13,16,27H,11-12,14-15H2,1-3H3,(H,26,30).
What are the key properties of N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 19056658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).