1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane

C16H22N2O2 — CID 143528648

IUPAC1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
SMILESCCC.Cc1cccc2c1C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C13H14N2O2.C3H8/c1-8-4-2-5-9-11(8)13(17)15-7-3-6-10(15)12(16)14-9;1-3-2/h2,4-5,10H,3,6-7H2,1H3,(H,14,16);3H2,1-2H3
InChIKeyGLKWRKIXLMANIX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.97
Rot. Bonds

About 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane

1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane (PubChem CID 143528648) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane.

Molecular Properties

Compound Name1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
PubChem CID143528648
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
SMILESCCC.Cc1cccc2c1C(=O)N1CCCC1C(=O)N2
InChIInChI=1S/C13H14N2O2.C3H8/c1-8-4-2-5-9-11(8)13(17)15-7-3-6-10(15)12(16)14-9;1-3-2/h2,4-5,10H,3,6-7H2,1H3,(H,14,16);3H2,1-2H3
InChIKeyGLKWRKIXLMANIX-UHFFFAOYSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane?
The IUPAC name of 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane (CID 143528648) is 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane.
What is the SMILES notation for 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane?
The canonical SMILES for 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane is CCC.Cc1cccc2c1C(=O)N1CCCC1C(=O)N2.
What is the InChIKey of 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane?
The InChIKey is GLKWRKIXLMANIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C3H8/c1-8-4-2-5-9-11(8)13(17)15-7-3-6-10(15)12(16)14-9;1-3-2/h2,4-5,10H,3,6-7H2,1H3,(H,14,16);3H2,1-2H3.
What are the key properties of 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane?
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane has a molecular weight of 274.36 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane is sourced from PubChem (CID 143528648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).