6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one

C17H12ClFN2O3 — CID 67834414

IUPAC6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3=C(Cl)c4ccccc4OC3)cc2o1
InChIInChI=1S/C17H12ClFN2O3/c18-16-9(8-23-14-4-2-1-3-10(14)16)7-20-12-6-15-13(5-11(12)19)21-17(22)24-15/h1-6,20H,7-8H2,(H,21,22)
InChIKeyXSDACFAWPDUIMA-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.71
Rot. Bonds3

About 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one

6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one (PubChem CID 67834414) has the molecular formula C17H12ClFN2O3 and a molecular weight of 346.75 g/mol. Its IUPAC name is 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
PubChem CID67834414
Molecular FormulaC17H12ClFN2O3
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(F)c(NCC3=C(Cl)c4ccccc4OC3)cc2o1
InChIInChI=1S/C17H12ClFN2O3/c18-16-9(8-23-14-4-2-1-3-10(14)16)7-20-12-6-15-13(5-11(12)19)21-17(22)24-15/h1-6,20H,7-8H2,(H,21,22)
InChIKeyXSDACFAWPDUIMA-UHFFFAOYSA-N
XLogP3.71
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one (CID 67834414) is 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(F)c(NCC3=C(Cl)c4ccccc4OC3)cc2o1.
What is the InChIKey of 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
The InChIKey is XSDACFAWPDUIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3/c18-16-9(8-23-14-4-2-1-3-10(14)16)7-20-12-6-15-13(5-11(12)19)21-17(22)24-15/h1-6,20H,7-8H2,(H,21,22).
What are the key properties of 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one?
6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one has a molecular weight of 346.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2H-chromen-3-yl)methylamino]-5-fluoro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 67834414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).