4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one

C16H10ClF5N2O3 — CID 50915123

IUPAC4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one
SMILESO=C1N(Cc2cncc(Cl)c2)c2cccc([C@H](O)C(F)(F)F)c2OC1(F)F
InChIInChI=1S/C16H10ClF5N2O3/c17-9-4-8(5-23-6-9)7-24-11-3-1-2-10(13(25)15(18,19)20)12(11)27-16(21,22)14(24)26/h1-6,13,25H,7H2/t13-/m0/s1
InChIKeyGEAIAXRZIBGLNW-ZDUSSCGKSA-N
MW408.71 g/mol
LogP3.85
Rot. Bonds3

About 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one

4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one (PubChem CID 50915123) has the molecular formula C16H10ClF5N2O3 and a molecular weight of 408.71 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one
PubChem CID50915123
Molecular FormulaC16H10ClF5N2O3
Molecular Weight408.71 g/mol
Exact Mass408.03
IUPAC Name4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one
SMILESO=C1N(Cc2cncc(Cl)c2)c2cccc([C@H](O)C(F)(F)F)c2OC1(F)F
InChIInChI=1S/C16H10ClF5N2O3/c17-9-4-8(5-23-6-9)7-24-11-3-1-2-10(13(25)15(18,19)20)12(11)27-16(21,22)14(24)26/h1-6,13,25H,7H2/t13-/m0/s1
InChIKeyGEAIAXRZIBGLNW-ZDUSSCGKSA-N
XLogP3.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one (CID 50915123) is 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one is O=C1N(Cc2cncc(Cl)c2)c2cccc([C@H](O)C(F)(F)F)c2OC1(F)F.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one?
The InChIKey is GEAIAXRZIBGLNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H10ClF5N2O3/c17-9-4-8(5-23-6-9)7-24-11-3-1-2-10(13(25)15(18,19)20)12(11)27-16(21,22)14(24)26/h1-6,13,25H,7H2/t13-/m0/s1.
What are the key properties of 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one?
4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one has a molecular weight of 408.71 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 50915123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).