4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H22ClN3O5 — CID 90800777

IUPAC4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12CC[C@](CCOc3noc4ccc(Cl)cc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-14-17(30)7-9-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-8-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,34-35H,10-13H2,1H3/t28-,29-/m1/s1
InChIKeyILRWQEJUTOTXBZ-FQLXRVMXSA-N
MW527.96 g/mol
LogP6.41
Rot. Bonds5

About 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90800777) has the molecular formula C29H22ClN3O5 and a molecular weight of 527.96 g/mol. Its IUPAC name is 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90800777
Molecular FormulaC29H22ClN3O5
Molecular Weight527.96 g/mol
Exact Mass527.12
IUPAC Name4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@]12CC[C@](CCOc3noc4ccc(Cl)cc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-14-17(30)7-9-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-8-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,34-35H,10-13H2,1H3/t28-,29-/m1/s1
InChIKeyILRWQEJUTOTXBZ-FQLXRVMXSA-N
XLogP6.41
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90800777) is 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@]12CC[C@](CCOc3noc4ccc(Cl)cc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is ILRWQEJUTOTXBZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H22ClN3O5/c1-28-10-11-29(38-28,12-13-36-25-20-14-17(30)7-9-22(20)37-32-25)24-23(28)26(34)33(27(24)35)21-8-6-16(15-31)18-4-2-3-5-19(18)21/h2-9,14,34-35H,10-13H2,1H3/t28-,29-/m1/s1.
What are the key properties of 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 527.96 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90800777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).