6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C27H25N3O4 — CID 177251399

IUPAC6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccc(N3CCOCC3)cc2C(Cc2ccccc2)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C27H25N3O4/c31-26-21-8-7-20(29-10-12-33-13-11-29)16-22(21)24(14-18-4-2-1-3-5-18)30(26)17-19-6-9-23-25(15-19)34-27(32)28-23/h1-9,15-16,24H,10-14,17H2,(H,28,32)
InChIKeyDATOWUODLWEHQV-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds5

About 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 177251399) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID177251399
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccc(N3CCOCC3)cc2C(Cc2ccccc2)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C27H25N3O4/c31-26-21-8-7-20(29-10-12-33-13-11-29)16-22(21)24(14-18-4-2-1-3-5-18)30(26)17-19-6-9-23-25(15-19)34-27(32)28-23/h1-9,15-16,24H,10-14,17H2,(H,28,32)
InChIKeyDATOWUODLWEHQV-UHFFFAOYSA-N
XLogP3.90
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 177251399) is 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one is O=C1c2ccc(N3CCOCC3)cc2C(Cc2ccccc2)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is DATOWUODLWEHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-26-21-8-7-20(29-10-12-33-13-11-29)16-22(21)24(14-18-4-2-1-3-5-18)30(26)17-19-6-9-23-25(15-19)34-27(32)28-23/h1-9,15-16,24H,10-14,17H2,(H,28,32).
What are the key properties of 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 455.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzyl-6-morpholin-4-yl-3-oxo-1H-isoindol-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 177251399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).