(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane

C26H27Cl2NO3 — CID 66975797

IUPAC(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc(OC[C@@]2(c3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-30-22-8-10-23(11-9-22)31-19-26(21-7-12-24(27)25(28)17-21)13-14-29(15-16-32-26)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3/t26-/m1/s1
InChIKeyBQDFKJVPZJVVFM-AREMUKBSSA-N
MW472.41 g/mol
LogP6.20
Rot. Bonds7

About (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane

(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane (PubChem CID 66975797) has the molecular formula C26H27Cl2NO3 and a molecular weight of 472.41 g/mol. Its IUPAC name is (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
PubChem CID66975797
Molecular FormulaC26H27Cl2NO3
Molecular Weight472.41 g/mol
Exact Mass471.14
IUPAC Name(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc(OC[C@@]2(c3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-30-22-8-10-23(11-9-22)31-19-26(21-7-12-24(27)25(28)17-21)13-14-29(15-16-32-26)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3/t26-/m1/s1
InChIKeyBQDFKJVPZJVVFM-AREMUKBSSA-N
XLogP6.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The IUPAC name of (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane (CID 66975797) is (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane.
What is the SMILES notation for (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The canonical SMILES for (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane is COc1ccc(OC[C@@]2(c3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CCO2)cc1.
What is the InChIKey of (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The InChIKey is BQDFKJVPZJVVFM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27Cl2NO3/c1-30-22-8-10-23(11-9-22)31-19-26(21-7-12-24(27)25(28)17-21)13-14-29(15-16-32-26)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3/t26-/m1/s1.
What are the key properties of (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
(7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane has a molecular weight of 472.41 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-benzyl-7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane is sourced from PubChem (CID 66975797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).