(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C29H22ClN3O6 — CID 59922217

IUPAC(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCOc3noc4ccc(Cl)cc34)C[C@H]2O)c2ccccc12
InChIInChI=1S/C29H22ClN3O6/c1-28-22(34)14-29(39-28,11-12-37-25-18-13-15(30)7-10-21(18)38-32-25)24-23(28)26(35)33(27(24)36)20-9-8-19(31-2)16-5-3-4-6-17(16)20/h3-10,13,22-24,34H,11-12,14H2,1H3/t22-,23-,24+,28?,29?/m1/s1
InChIKeyJQWKGSJQYQOEEY-WSBYISODSA-N
MW543.96 g/mol
LogP5.05
Rot. Bonds5

About (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59922217) has the molecular formula C29H22ClN3O6 and a molecular weight of 543.96 g/mol. Its IUPAC name is (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59922217
Molecular FormulaC29H22ClN3O6
Molecular Weight543.96 g/mol
Exact Mass543.12
IUPAC Name(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCOc3noc4ccc(Cl)cc34)C[C@H]2O)c2ccccc12
InChIInChI=1S/C29H22ClN3O6/c1-28-22(34)14-29(39-28,11-12-37-25-18-13-15(30)7-10-21(18)38-32-25)24-23(28)26(35)33(27(24)36)20-9-8-19(31-2)16-5-3-4-6-17(16)20/h3-10,13,22-24,34H,11-12,14H2,1H3/t22-,23-,24+,28?,29?/m1/s1
InChIKeyJQWKGSJQYQOEEY-WSBYISODSA-N
XLogP5.05
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59922217) is (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCOc3noc4ccc(Cl)cc34)C[C@H]2O)c2ccccc12.
What is the InChIKey of (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JQWKGSJQYQOEEY-WSBYISODSA-N. The full InChI is InChI=1S/C29H22ClN3O6/c1-28-22(34)14-29(39-28,11-12-37-25-18-13-15(30)7-10-21(18)38-32-25)24-23(28)26(35)33(27(24)36)20-9-8-19(31-2)16-5-3-4-6-17(16)20/h3-10,13,22-24,34H,11-12,14H2,1H3/t22-,23-,24+,28?,29?/m1/s1.
What are the key properties of (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 543.96 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-7-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-5-hydroxy-2-(4-isocyanonaphthalen-1-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59922217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).