4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H22ClN3O5 — CID 68541066

IUPAC4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3noc4cc(Cl)ccc34)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-8-7-17(30)14-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-9-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,23-24H,10-13H2,1H3/t23-,24+,28-,29-/m0/s1
InChIKeyFMXHMCGHZBMJKE-YZUKIZEGSA-N
MW527.96 g/mol
LogP5.40
Rot. Bonds5

About 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 68541066) has the molecular formula C29H22ClN3O5 and a molecular weight of 527.96 g/mol. Its IUPAC name is 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID68541066
Molecular FormulaC29H22ClN3O5
Molecular Weight527.96 g/mol
Exact Mass527.12
IUPAC Name4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3noc4cc(Cl)ccc34)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-8-7-17(30)14-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-9-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,23-24H,10-13H2,1H3/t23-,24+,28-,29-/m0/s1
InChIKeyFMXHMCGHZBMJKE-YZUKIZEGSA-N
XLogP5.40
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile 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 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 68541066) is 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12CC[C@@](CCOc3noc4cc(Cl)ccc34)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is FMXHMCGHZBMJKE-YZUKIZEGSA-N. The full InChI is InChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-8-7-17(30)14-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-9-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,23-24H,10-13H2,1H3/t23-,24+,28-,29-/m0/s1.
What are the key properties of 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 527.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68541066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).