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

C20H18F3IN2O2P2 — CID 170108091

IUPAC6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C)(P)Oc2cc(F)c(-c3c(F)c(F)c(N(C)C)c(I)c3P)cc21
InChIInChI=1S/C20H18F3IN2O2P2/c1-5-6-26-11-7-9(10(21)8-12(11)28-20(2,30)19(26)27)13-14(22)15(23)17(25(3)4)16(24)18(13)29/h1,7-8H,6,29-30H2,2-4H3
InChIKeyMPCGHLZOKKWXGS-UHFFFAOYSA-N
MW564.22 g/mol
LogP3.89
Rot. Bonds3

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

6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 170108091) has the molecular formula C20H18F3IN2O2P2 and a molecular weight of 564.22 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID170108091
Molecular FormulaC20H18F3IN2O2P2
Molecular Weight564.22 g/mol
Exact Mass563.98
IUPAC Name6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C)(P)Oc2cc(F)c(-c3c(F)c(F)c(N(C)C)c(I)c3P)cc21
InChIInChI=1S/C20H18F3IN2O2P2/c1-5-6-26-11-7-9(10(21)8-12(11)28-20(2,30)19(26)27)13-14(22)15(23)17(25(3)4)16(24)18(13)29/h1,7-8H,6,29-30H2,2-4H3
InChIKeyMPCGHLZOKKWXGS-UHFFFAOYSA-N
XLogP3.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 170108091) is 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(C)(P)Oc2cc(F)c(-c3c(F)c(F)c(N(C)C)c(I)c3P)cc21.
What is the InChIKey of 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is MPCGHLZOKKWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3IN2O2P2/c1-5-6-26-11-7-9(10(21)8-12(11)28-20(2,30)19(26)27)13-14(22)15(23)17(25(3)4)16(24)18(13)29/h1,7-8H,6,29-30H2,2-4H3.
What are the key properties of 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 564.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 170108091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).