1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol

C15H18Cl2N2O — CID 123842513

IUPAC1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol
SMILESCCC1=C(Cl)c2c(cc(Cl)nc2N2CC(O)C2)CCC1
InChIInChI=1S/C15H18Cl2N2O/c1-2-9-4-3-5-10-6-12(16)18-15(13(10)14(9)17)19-7-11(20)8-19/h6,11,20H,2-5,7-8H2,1H3
InChIKeyAKMSBDCFVYZHHV-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.61
Rot. Bonds2

About 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol

1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol (PubChem CID 123842513) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol.

Molecular Properties

Compound Name1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol
PubChem CID123842513
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol
SMILESCCC1=C(Cl)c2c(cc(Cl)nc2N2CC(O)C2)CCC1
InChIInChI=1S/C15H18Cl2N2O/c1-2-9-4-3-5-10-6-12(16)18-15(13(10)14(9)17)19-7-11(20)8-19/h6,11,20H,2-5,7-8H2,1H3
InChIKeyAKMSBDCFVYZHHV-UHFFFAOYSA-N
XLogP3.61
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol?
The IUPAC name of 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol (CID 123842513) is 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol.
What is the SMILES notation for 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol?
The canonical SMILES for 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol is CCC1=C(Cl)c2c(cc(Cl)nc2N2CC(O)C2)CCC1.
What is the InChIKey of 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol?
The InChIKey is AKMSBDCFVYZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c1-2-9-4-3-5-10-6-12(16)18-15(13(10)14(9)17)19-7-11(20)8-19/h6,11,20H,2-5,7-8H2,1H3.
What are the key properties of 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol?
1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol has a molecular weight of 313.23 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-dichloro-8-ethyl-6,7-dihydro-5H-cyclohepta[c]pyridin-1-yl)azetidin-3-ol is sourced from PubChem (CID 123842513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).