6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one

C23H21N3O4 — CID 71241923

IUPAC6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)COC(=O)N3)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C23H21N3O4/c1-13(16-10-22(27)25-11-16)30-21-9-15(8-20-18(21)3-2-6-24-20)14-4-5-19-17(7-14)12-29-23(28)26-19/h2-9,13,16H,10-12H2,1H3,(H,25,27)(H,26,28)/t13-,16-/m1/s1
InChIKeyOBWXJXCCRUFOHL-CZUORRHYSA-N
MW403.44 g/mol
LogP3.87
Rot. Bonds4

About 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one

6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 71241923) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID71241923
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)COC(=O)N3)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C23H21N3O4/c1-13(16-10-22(27)25-11-16)30-21-9-15(8-20-18(21)3-2-6-24-20)14-4-5-19-17(7-14)12-29-23(28)26-19/h2-9,13,16H,10-12H2,1H3,(H,25,27)(H,26,28)/t13-,16-/m1/s1
InChIKeyOBWXJXCCRUFOHL-CZUORRHYSA-N
XLogP3.87
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 71241923) is 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)COC(=O)N3)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is OBWXJXCCRUFOHL-CZUORRHYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13(16-10-22(27)25-11-16)30-21-9-15(8-20-18(21)3-2-6-24-20)14-4-5-19-17(7-14)12-29-23(28)26-19/h2-9,13,16H,10-12H2,1H3,(H,25,27)(H,26,28)/t13-,16-/m1/s1.
What are the key properties of 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one?
6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 403.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 71241923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).