11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C19H21N5O2 — CID 53325462

IUPAC11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES[3H]C([3H])([3H])N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/i1T3
InChIKeyRMHMFHUVIITRHF-RLXJOQACSA-N
MW357.43 g/mol
LogP1.56
Rot. Bonds3

About 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 53325462) has the molecular formula C19H21N5O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID53325462
Molecular FormulaC19H21N5O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES[3H]C([3H])([3H])N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/i1T3
InChIKeyRMHMFHUVIITRHF-RLXJOQACSA-N
XLogP1.56
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 53325462) is 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is [3H]C([3H])([3H])N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is RMHMFHUVIITRHF-RLXJOQACSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/i1T3.
What are the key properties of 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 357.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 53325462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).