(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane

C19H19Cl2N3O — CID 67123395

IUPAC(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane
SMILESClc1ccc([C@@H]2OCCNC[C@H]2Cn2ncc3ccccc32)cc1Cl
InChIInChI=1S/C19H19Cl2N3O/c20-16-6-5-13(9-17(16)21)19-15(10-22-7-8-25-19)12-24-18-4-2-1-3-14(18)11-23-24/h1-6,9,11,15,19,22H,7-8,10,12H2/t15-,19-/m0/s1
InChIKeyYCAIARQFLYITQP-KXBFYZLASA-N
MW376.29 g/mol
LogP4.32
Rot. Bonds3

About (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane

(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 67123395) has the molecular formula C19H19Cl2N3O and a molecular weight of 376.29 g/mol. Its IUPAC name is (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane
PubChem CID67123395
Molecular FormulaC19H19Cl2N3O
Molecular Weight376.29 g/mol
Exact Mass375.09
IUPAC Name(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane
SMILESClc1ccc([C@@H]2OCCNC[C@H]2Cn2ncc3ccccc32)cc1Cl
InChIInChI=1S/C19H19Cl2N3O/c20-16-6-5-13(9-17(16)21)19-15(10-22-7-8-25-19)12-24-18-4-2-1-3-14(18)11-23-24/h1-6,9,11,15,19,22H,7-8,10,12H2/t15-,19-/m0/s1
InChIKeyYCAIARQFLYITQP-KXBFYZLASA-N
XLogP4.32
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane (CID 67123395) is (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane is Clc1ccc([C@@H]2OCCNC[C@H]2Cn2ncc3ccccc32)cc1Cl.
What is the InChIKey of (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is YCAIARQFLYITQP-KXBFYZLASA-N. The full InChI is InChI=1S/C19H19Cl2N3O/c20-16-6-5-13(9-17(16)21)19-15(10-22-7-8-25-19)12-24-18-4-2-1-3-14(18)11-23-24/h1-6,9,11,15,19,22H,7-8,10,12H2/t15-,19-/m0/s1.
What are the key properties of (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane?
(6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 376.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-(3,4-dichlorophenyl)-6-(indazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 67123395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).