1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one

C13H18ClN3O — CID 71977841

IUPAC1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H18ClN3O/c1-2-13(18)17-7-3-6-16(8-9-17)12-4-5-15-10-11(12)14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDBFRRRUKERQXTL-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.18
Rot. Bonds2

About 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 71977841) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID71977841
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H18ClN3O/c1-2-13(18)17-7-3-6-16(8-9-17)12-4-5-15-10-11(12)14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyDBFRRRUKERQXTL-UHFFFAOYSA-N
XLogP2.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one (CID 71977841) is 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(c2ccncc2Cl)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DBFRRRUKERQXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-2-13(18)17-7-3-6-16(8-9-17)12-4-5-15-10-11(12)14/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 267.76 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 71977841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).