(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane

C26H31NO3 — CID 170435035

IUPAC(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane
SMILESCCOC[C@@]1(OCc2ccccc2)CCN(Cc2cccc3ccccc23)CCO1
InChIInChI=1S/C26H31NO3/c1-2-28-21-26(30-20-22-9-4-3-5-10-22)15-16-27(17-18-29-26)19-24-13-8-12-23-11-6-7-14-25(23)24/h3-14H,2,15-21H2,1H3/t26-/m0/s1
InChIKeyHYJGLSLHHLZMTM-SANMLTNESA-N
MW405.54 g/mol
LogP5.01
Rot. Bonds8

About (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane

(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane (PubChem CID 170435035) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane.

Molecular Properties

Compound Name(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane
PubChem CID170435035
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane
SMILESCCOC[C@@]1(OCc2ccccc2)CCN(Cc2cccc3ccccc23)CCO1
InChIInChI=1S/C26H31NO3/c1-2-28-21-26(30-20-22-9-4-3-5-10-22)15-16-27(17-18-29-26)19-24-13-8-12-23-11-6-7-14-25(23)24/h3-14H,2,15-21H2,1H3/t26-/m0/s1
InChIKeyHYJGLSLHHLZMTM-SANMLTNESA-N
XLogP5.01
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane?
The IUPAC name of (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane (CID 170435035) is (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane.
What is the SMILES notation for (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane?
The canonical SMILES for (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane is CCOC[C@@]1(OCc2ccccc2)CCN(Cc2cccc3ccccc23)CCO1.
What is the InChIKey of (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane?
The InChIKey is HYJGLSLHHLZMTM-SANMLTNESA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-28-21-26(30-20-22-9-4-3-5-10-22)15-16-27(17-18-29-26)19-24-13-8-12-23-11-6-7-14-25(23)24/h3-14H,2,15-21H2,1H3/t26-/m0/s1.
What are the key properties of (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane?
(7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane has a molecular weight of 405.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-7-phenylmethoxy-1,4-oxazepane is sourced from PubChem (CID 170435035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).