7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one

C18H16ClN3O3 — CID 126787769

IUPAC7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NC3CCN(c4ccccc4Cl)C3=O)ccc2N1
InChIInChI=1S/C18H16ClN3O3/c19-12-3-1-2-4-15(12)22-8-7-14(18(22)24)20-11-5-6-13-16(9-11)25-10-17(23)21-13/h1-6,9,14,20H,7-8,10H2,(H,21,23)
InChIKeyPJFLEHMYJTZRFF-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.89
Rot. Bonds3

About 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one

7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 126787769) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID126787769
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NC3CCN(c4ccccc4Cl)C3=O)ccc2N1
InChIInChI=1S/C18H16ClN3O3/c19-12-3-1-2-4-15(12)22-8-7-14(18(22)24)20-11-5-6-13-16(9-11)25-10-17(23)21-13/h1-6,9,14,20H,7-8,10H2,(H,21,23)
InChIKeyPJFLEHMYJTZRFF-UHFFFAOYSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one (CID 126787769) is 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NC3CCN(c4ccccc4Cl)C3=O)ccc2N1.
What is the InChIKey of 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is PJFLEHMYJTZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-3-1-2-4-15(12)22-8-7-14(18(22)24)20-11-5-6-13-16(9-11)25-10-17(23)21-13/h1-6,9,14,20H,7-8,10H2,(H,21,23).
What are the key properties of 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one?
7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 357.80 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126787769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).