N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H18FN3O3 — CID 71931590

IUPACN-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC1CCN(c2ccccc2F)C1=O)c1noc2c1CCCC2
InChIInChI=1S/C18H18FN3O3/c19-12-6-2-3-7-14(12)22-10-9-13(18(22)24)20-17(23)16-11-5-1-4-8-15(11)25-21-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,23)
InChIKeyKLCVGGOUIOLHEM-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.23
Rot. Bonds3

About N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 71931590) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID71931590
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC NameN-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC1CCN(c2ccccc2F)C1=O)c1noc2c1CCCC2
InChIInChI=1S/C18H18FN3O3/c19-12-6-2-3-7-14(12)22-10-9-13(18(22)24)20-17(23)16-11-5-1-4-8-15(11)25-21-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,23)
InChIKeyKLCVGGOUIOLHEM-UHFFFAOYSA-N
XLogP2.23
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 71931590) is N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NC1CCN(c2ccccc2F)C1=O)c1noc2c1CCCC2.
What is the InChIKey of N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is KLCVGGOUIOLHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-12-6-2-3-7-14(12)22-10-9-13(18(22)24)20-17(23)16-11-5-1-4-8-15(11)25-21-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,23).
What are the key properties of N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 71931590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).