(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H14F3INO2P — CID 170106937

IUPAC(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(F)c(F)c(C)c(I)c3P)cc21
InChIInChI=1S/C19H14F3INO2P/c1-4-5-24-12-6-10(11(20)7-13(12)26-9(3)19(24)25)14-16(22)15(21)8(2)17(23)18(14)27/h1,6-7,9H,5,27H2,2-3H3/t9-/m1/s1
InChIKeyTZBFAIQXWBRCDV-SECBINFHSA-N
MW503.20 g/mol
LogP3.93
Rot. Bonds2

About (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 170106937) has the molecular formula C19H14F3INO2P and a molecular weight of 503.20 g/mol. Its IUPAC name is (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID170106937
Molecular FormulaC19H14F3INO2P
Molecular Weight503.20 g/mol
Exact Mass502.98
IUPAC Name(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(F)c(F)c(C)c(I)c3P)cc21
InChIInChI=1S/C19H14F3INO2P/c1-4-5-24-12-6-10(11(20)7-13(12)26-9(3)19(24)25)14-16(22)15(21)8(2)17(23)18(14)27/h1,6-7,9H,5,27H2,2-3H3/t9-/m1/s1
InChIKeyTZBFAIQXWBRCDV-SECBINFHSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.20
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 170106937) is (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(F)c(F)c(C)c(I)c3P)cc21.
What is the InChIKey of (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is TZBFAIQXWBRCDV-SECBINFHSA-N. The full InChI is InChI=1S/C19H14F3INO2P/c1-4-5-24-12-6-10(11(20)7-13(12)26-9(3)19(24)25)14-16(22)15(21)8(2)17(23)18(14)27/h1,6-7,9H,5,27H2,2-3H3/t9-/m1/s1.
What are the key properties of (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 503.20 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 170106937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).