(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one

C22H24ClNO5 — CID 142103216

IUPAC(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one
SMILESCOC1=C=C=CC([C@H]2OCC(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)=C1OC
InChIInChI=1S/C22H24ClNO5/c1-22(2,13-25)12-24-17-9-8-14(23)10-16(17)20(29-11-19(24)26)15-6-5-7-18(27-3)21(15)28-4/h6,8-10,20,25H,11-13H2,1-4H3/t20-/m1/s1
InChIKeyYJQWSJCQLLMZBV-HXUWFJFHSA-N
MW417.89 g/mol
LogP3.52
Rot. Bonds6

About (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one

(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 142103216) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one
PubChem CID142103216
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one
SMILESCOC1=C=C=CC([C@H]2OCC(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)=C1OC
InChIInChI=1S/C22H24ClNO5/c1-22(2,13-25)12-24-17-9-8-14(23)10-16(17)20(29-11-19(24)26)15-6-5-7-18(27-3)21(15)28-4/h6,8-10,20,25H,11-13H2,1-4H3/t20-/m1/s1
InChIKeyYJQWSJCQLLMZBV-HXUWFJFHSA-N
XLogP3.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one 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 (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one (CID 142103216) is (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one is COC1=C=C=CC([C@H]2OCC(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)=C1OC.
What is the InChIKey of (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is YJQWSJCQLLMZBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-22(2,13-25)12-24-17-9-8-14(23)10-16(17)20(29-11-19(24)26)15-6-5-7-18(27-3)21(15)28-4/h6,8-10,20,25H,11-13H2,1-4H3/t20-/m1/s1.
What are the key properties of (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one?
(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 417.89 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 142103216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).