1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C13H16N4O — CID 110474945

IUPAC1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c[nH]c2ncccc12)N1CCCNCC1
InChIInChI=1S/C13H16N4O/c18-13(17-7-2-4-14-6-8-17)11-9-16-12-10(11)3-1-5-15-12/h1,3,5,9,14H,2,4,6-8H2,(H,15,16)
InChIKeyVDFLXKKIJRPAPL-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.00
Rot. Bonds1

About 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 110474945) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID110474945
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c[nH]c2ncccc12)N1CCCNCC1
InChIInChI=1S/C13H16N4O/c18-13(17-7-2-4-14-6-8-17)11-9-16-12-10(11)3-1-5-15-12/h1,3,5,9,14H,2,4,6-8H2,(H,15,16)
InChIKeyVDFLXKKIJRPAPL-UHFFFAOYSA-N
XLogP1.00
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474946
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 57280065
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 95758749
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
(4-chlorophenyl)-[1-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]methanone
CID 75405119
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
pyrrolidin-1-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanone
CID 58087868
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
CID 119417840
1,4-diazepan-1-yl-[6-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethylamino]pyridazin-3-yl]methanone
CID 167750443
N-[(4-fluorophenyl)methyl]-2-[1-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 167955376

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 110474945) is 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c[nH]c2ncccc12)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is VDFLXKKIJRPAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-13(17-7-2-4-14-6-8-17)11-9-16-12-10(11)3-1-5-15-12/h1,3,5,9,14H,2,4,6-8H2,(H,15,16).
What are the key properties of 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 244.30 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 110474945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).