(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane

C26H31NO3 — CID 156549500

IUPAC(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
SMILESCCOC[C@H]1OCCN(Cc2cccc3ccccc23)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-28-20-26-25(30-19-21-9-4-3-5-10-21)18-27(15-16-29-26)17-23-13-8-12-22-11-6-7-14-24(22)23/h3-14,25-26H,2,15-20H2,1H3/t25-,26+/m0/s1
InChIKeyLSEQIPTTZHVAKC-IZZNHLLZSA-N
MW405.54 g/mol
LogP4.66
Rot. Bonds8

About (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane

(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane (PubChem CID 156549500) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane.

Molecular Properties

Compound Name(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
PubChem CID156549500
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
SMILESCCOC[C@H]1OCCN(Cc2cccc3ccccc23)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-28-20-26-25(30-19-21-9-4-3-5-10-21)18-27(15-16-29-26)17-23-13-8-12-22-11-6-7-14-24(22)23/h3-14,25-26H,2,15-20H2,1H3/t25-,26+/m0/s1
InChIKeyLSEQIPTTZHVAKC-IZZNHLLZSA-N
XLogP4.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane?
The IUPAC name of (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane (CID 156549500) is (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane.
What is the SMILES notation for (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane?
The canonical SMILES for (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane is CCOC[C@H]1OCCN(Cc2cccc3ccccc23)C[C@@H]1OCc1ccccc1.
What is the InChIKey of (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane?
The InChIKey is LSEQIPTTZHVAKC-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-28-20-26-25(30-19-21-9-4-3-5-10-21)18-27(15-16-29-26)17-23-13-8-12-22-11-6-7-14-24(22)23/h3-14,25-26H,2,15-20H2,1H3/t25-,26+/m0/s1.
What are the key properties of (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane?
(6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane has a molecular weight of 405.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-(ethoxymethyl)-4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane is sourced from PubChem (CID 156549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).