5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C28H21ClN4O5 — CID 91599615

About 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 91599615) has the molecular formula C28H21ClN4O5 and a molecular weight of 528.95 g/mol. Its IUPAC name is 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
• PubChem CID: 91599615
• Molecular Formula: C28H21ClN4O5
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.12
• IUPAC Name: 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
• SMILES: C[C@@]12CC[C@@](CCOc3noc4ccc(Cl)cc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
• InChI: InChI=1S/C28H21ClN4O5/c1-27-8-9-28(38-27,10-12-36-24-18-13-16(29)5-7-20(18)37-32-24)22-21(27)25(34)33(26(22)35)19-6-4-15(14-30)23-17(19)3-2-11-31-23/h2-7,11,13,34-35H,8-10,12H2,1H3/t27-,28-/m0/s1
• InChIKey: BCQIFBHOJZJZCD-NSOVKSMOSA-N
• XLogP: 5.81
• TPSA: 126.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 91599615) is 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@@]12CC[C@@](CCOc3noc4ccc(Cl)cc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.

What is the InChIKey of 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

The InChIKey is BCQIFBHOJZJZCD-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H21ClN4O5/c1-27-8-9-28(38-27,10-12-36-24-18-13-16(29)5-7-20(18)37-32-24)22-21(27)25(34)33(26(22)35)19-6-4-15(14-30)23-17(19)3-2-11-31-23/h2-7,11,13,34-35H,8-10,12H2,1H3/t27-,28-/m0/s1.

What are the key properties of 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?

5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 528.95 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,7S)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).