N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide

C21H16F5N2O3P — CID 170107053

IUPACN-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C(C)=O)c(F)c3F)cc21
InChIInChI=1S/C21H16F5N2O3P/c1-5-6-28-12-7-11(14(32)8-13(12)31-21(25,26)20(28)30)15-16(22)9(2)19(18(24)17(15)23)27(4)10(3)29/h1,7-8H,6,32H2,2-4H3
InChIKeyTYEQSWOMWDNNQU-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.51
Rot. Bonds3

About N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide

N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide (PubChem CID 170107053) has the molecular formula C21H16F5N2O3P and a molecular weight of 470.33 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide
PubChem CID170107053
Molecular FormulaC21H16F5N2O3P
Molecular Weight470.33 g/mol
Exact Mass470.08
IUPAC NameN-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C(C)=O)c(F)c3F)cc21
InChIInChI=1S/C21H16F5N2O3P/c1-5-6-28-12-7-11(14(32)8-13(12)31-21(25,26)20(28)30)15-16(22)9(2)19(18(24)17(15)23)27(4)10(3)29/h1,7-8H,6,32H2,2-4H3
InChIKeyTYEQSWOMWDNNQU-UHFFFAOYSA-N
XLogP3.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide?
The IUPAC name of N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide (CID 170107053) is N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide?
The canonical SMILES for N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide is C#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C(C)=O)c(F)c3F)cc21.
What is the InChIKey of N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide?
The InChIKey is TYEQSWOMWDNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N2O3P/c1-5-6-28-12-7-11(14(32)8-13(12)31-21(25,26)20(28)30)15-16(22)9(2)19(18(24)17(15)23)27(4)10(3)29/h1,7-8H,6,32H2,2-4H3.
What are the key properties of N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide?
N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide has a molecular weight of 470.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide is sourced from PubChem (CID 170107053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).