2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide

C20H20N4O3 — CID 78149585

IUPAC2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)NCc1ccccn1
InChIInChI=1S/C20H20N4O3/c25-18(22-12-14-6-3-4-10-21-14)13-24-16-8-2-1-7-15(16)19(26)23-11-5-9-17(23)20(24)27/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)
InChIKeyAOOWWOKFKPXTKY-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.35
Rot. Bonds4

About 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 78149585) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID78149585
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)NCc1ccccn1
InChIInChI=1S/C20H20N4O3/c25-18(22-12-14-6-3-4-10-21-14)13-24-16-8-2-1-7-15(16)19(26)23-11-5-9-17(23)20(24)27/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)
InChIKeyAOOWWOKFKPXTKY-UHFFFAOYSA-N
XLogP1.35
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 78149585) is 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)NCc1ccccn1.
What is the InChIKey of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is AOOWWOKFKPXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-18(22-12-14-6-3-4-10-21-14)13-24-16-8-2-1-7-15(16)19(26)23-11-5-9-17(23)20(24)27/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25).
What are the key properties of 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 364.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 78149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).