1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one

C14H17ClN2O — CID 84589734

IUPAC1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCc3c(Cl)cccc32)CCN1
InChIInChI=1S/C14H17ClN2O/c15-12-3-1-2-11-10(12)4-5-13(11)17-8-6-14(18)16-7-9-17/h1-3,13H,4-9H2,(H,16,18)
InChIKeyUIILOYPQMHINJQ-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.15
Rot. Bonds1

About 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one

1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one (PubChem CID 84589734) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one
PubChem CID84589734
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(C2CCc3c(Cl)cccc32)CCN1
InChIInChI=1S/C14H17ClN2O/c15-12-3-1-2-11-10(12)4-5-13(11)17-8-6-14(18)16-7-9-17/h1-3,13H,4-9H2,(H,16,18)
InChIKeyUIILOYPQMHINJQ-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one (CID 84589734) is 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one is O=C1CCN(C2CCc3c(Cl)cccc32)CCN1.
What is the InChIKey of 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one?
The InChIKey is UIILOYPQMHINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-12-3-1-2-11-10(12)4-5-13(11)17-8-6-14(18)16-7-9-17/h1-3,13H,4-9H2,(H,16,18).
What are the key properties of 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one?
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one has a molecular weight of 264.76 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 84589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).