(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane

C13H17N3O — CID 124938715

IUPAC(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
SMILESc1cc2[nH]ncc2cc1C[C@H]1CNCCOC1
InChIInChI=1S/C13H17N3O/c1-2-13-12(8-15-16-13)6-10(1)5-11-7-14-3-4-17-9-11/h1-2,6,8,11,14H,3-5,7,9H2,(H,15,16)/t11-/m0/s1
InChIKeyFWJGBBRDVOIFNU-NSHDSACASA-N
MW231.30 g/mol
LogP1.34
Rot. Bonds2

About (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane

(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane (PubChem CID 124938715) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
PubChem CID124938715
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
SMILESc1cc2[nH]ncc2cc1C[C@H]1CNCCOC1
InChIInChI=1S/C13H17N3O/c1-2-13-12(8-15-16-13)6-10(1)5-11-7-14-3-4-17-9-11/h1-2,6,8,11,14H,3-5,7,9H2,(H,15,16)/t11-/m0/s1
InChIKeyFWJGBBRDVOIFNU-NSHDSACASA-N
XLogP1.34
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane (CID 124938715) is (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane is c1cc2[nH]ncc2cc1C[C@H]1CNCCOC1.
What is the InChIKey of (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane?
The InChIKey is FWJGBBRDVOIFNU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-13-12(8-15-16-13)6-10(1)5-11-7-14-3-4-17-9-11/h1-2,6,8,11,14H,3-5,7,9H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane?
(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane has a molecular weight of 231.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 124938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).