7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one

C13H16N4O — CID 82664649

IUPAC7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one
SMILESCn1cc(C2CC(=O)NCCN2)c2ncccc21
InChIInChI=1S/C13H16N4O/c1-17-8-9(13-11(17)3-2-4-16-13)10-7-12(18)15-6-5-14-10/h2-4,8,10,14H,5-7H2,1H3,(H,15,18)
InChIKeyQUXNSYGTSSNKKT-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.72
Rot. Bonds1

About 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one

7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one (PubChem CID 82664649) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one
PubChem CID82664649
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one
SMILESCn1cc(C2CC(=O)NCCN2)c2ncccc21
InChIInChI=1S/C13H16N4O/c1-17-8-9(13-11(17)3-2-4-16-13)10-7-12(18)15-6-5-14-10/h2-4,8,10,14H,5-7H2,1H3,(H,15,18)
InChIKeyQUXNSYGTSSNKKT-UHFFFAOYSA-N
XLogP0.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one?
The IUPAC name of 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one (CID 82664649) is 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one?
The canonical SMILES for 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one is Cn1cc(C2CC(=O)NCCN2)c2ncccc21.
What is the InChIKey of 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one?
The InChIKey is QUXNSYGTSSNKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-8-9(13-11(17)3-2-4-16-13)10-7-12(18)15-6-5-14-10/h2-4,8,10,14H,5-7H2,1H3,(H,15,18).
What are the key properties of 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one?
7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one has a molecular weight of 244.30 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 82664649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).