1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone

C10H19N3O — CID 19704859

IUPAC1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone
SMILESO=C(N1CCCC1)N1CCCNCC1
InChIInChI=1S/C10H19N3O/c14-10(12-6-1-2-7-12)13-8-3-4-11-5-9-13/h11H,1-9H2
InChIKeyXMUWTBYOVZUKJX-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.50
Rot. Bonds

About 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone

1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone (PubChem CID 19704859) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone
PubChem CID19704859
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone
SMILESO=C(N1CCCC1)N1CCCNCC1
InChIInChI=1S/C10H19N3O/c14-10(12-6-1-2-7-12)13-8-3-4-11-5-9-13/h11H,1-9H2
InChIKeyXMUWTBYOVZUKJX-UHFFFAOYSA-N
XLogP0.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone (CID 19704859) is 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone is O=C(N1CCCC1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone?
The InChIKey is XMUWTBYOVZUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c14-10(12-6-1-2-7-12)13-8-3-4-11-5-9-13/h11H,1-9H2.
What are the key properties of 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone?
1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone has a molecular weight of 197.28 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 19704859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).