1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one

C9H12Cl2N2O2 — CID 2129461

IUPAC1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CC2(Cl)Cl)CCN1
InChIInChI=1S/C9H12Cl2N2O2/c10-9(11)5-6(9)8(15)13-3-1-7(14)12-2-4-13/h6H,1-5H2,(H,12,14)/t6-/m1/s1
InChIKeyKGPHJAGOYUIDDB-ZCFIWIBFSA-N
MW251.11 g/mol
LogP0.53
Rot. Bonds1

About 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one

1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one (PubChem CID 2129461) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one
PubChem CID2129461
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)[C@H]2CC2(Cl)Cl)CCN1
InChIInChI=1S/C9H12Cl2N2O2/c10-9(11)5-6(9)8(15)13-3-1-7(14)12-2-4-13/h6H,1-5H2,(H,12,14)/t6-/m1/s1
InChIKeyKGPHJAGOYUIDDB-ZCFIWIBFSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
1-(adamantane-2-carbonyl)-1,4-diazepan-5-one
CID 78980747
1-(oxolane-2-carbonyl)-1,4-diazepan-5-one
CID 60707955
1-(3-aminocyclopentanecarbonyl)-1,4-diazepan-5-one
CID 66008813
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
CID 81448608
1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 62045564
1-(2-amino-5-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
CID 65456250
1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
CID 63003205
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
CID 63004581
1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 65262352

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one (CID 2129461) is 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)[C@H]2CC2(Cl)Cl)CCN1.
What is the InChIKey of 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one?
The InChIKey is KGPHJAGOYUIDDB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c10-9(11)5-6(9)8(15)13-3-1-7(14)12-2-4-13/h6H,1-5H2,(H,12,14)/t6-/m1/s1.
What are the key properties of 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one?
1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one has a molecular weight of 251.11 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dichlorocyclopropanecarbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 2129461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).