1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone

C10H19N3O — CID 61154711

IUPAC1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCCNCC1
InChIInChI=1S/C10H19N3O/c14-10(9-3-1-5-12-9)13-7-2-4-11-6-8-13/h9,11-12H,1-8H2/t9-/m0/s1
InChIKeyJRIAGVNMMOQQPH-VIFPVBQESA-N
MW197.28 g/mol
LogP-0.44
Rot. Bonds1

About 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone

1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 61154711) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID61154711
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCCNCC1
InChIInChI=1S/C10H19N3O/c14-10(9-3-1-5-12-9)13-7-2-4-11-6-8-13/h9,11-12H,1-8H2/t9-/m0/s1
InChIKeyJRIAGVNMMOQQPH-VIFPVBQESA-N
XLogP-0.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
[4-(hydroxymethyl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 43133259
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
CID 107067220
(4-aminopiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 131224010
morpholin-4-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 7175775

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone (CID 61154711) is 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is JRIAGVNMMOQQPH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19N3O/c14-10(9-3-1-5-12-9)13-7-2-4-11-6-8-13/h9,11-12H,1-8H2/t9-/m0/s1.
What are the key properties of 1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone?
1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 197.28 g/mol, XLogP of -0.44, 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-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 61154711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).