6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C20H18ClFN2O4 — CID 138999707

IUPAC6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18ClFN2O4/c21-14-3-6-17-16(9-14)24(19(26)11-28-17)10-18(25)23-8-7-20(27,12-23)13-1-4-15(22)5-2-13/h1-6,9,27H,7-8,10-12H2
InChIKeyMSFQYKYZGLATMS-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.32
Rot. Bonds3

About 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 138999707) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID138999707
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18ClFN2O4/c21-14-3-6-17-16(9-14)24(19(26)11-28-17)10-18(25)23-8-7-20(27,12-23)13-1-4-15(22)5-2-13/h1-6,9,27H,7-8,10-12H2
InChIKeyMSFQYKYZGLATMS-UHFFFAOYSA-N
XLogP2.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 138999707) is 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCC(O)(c2ccc(F)cc2)C1.
What is the InChIKey of 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is MSFQYKYZGLATMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c21-14-3-6-17-16(9-14)24(19(26)11-28-17)10-18(25)23-8-7-20(27,12-23)13-1-4-15(22)5-2-13/h1-6,9,27H,7-8,10-12H2.
What are the key properties of 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 404.83 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 138999707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).