2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate

C38H35F3N5O3P — CID 177267670

IUPAC2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCCCCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCCCCC4)ccc32)c1F
InChIInChI=1S/C38H35F3N5O3P/c39-34-33(38(47)48)32(35(40)37(36(34)41)43-44-42)31-27-16-14-24(45-18-8-1-2-9-19-45)22-29(27)50(49,26-12-6-5-7-13-26)30-23-25(15-17-28(30)31)46-20-10-3-4-11-21-46/h5-7,12-17,22-23H,1-4,8-11,18-21H2
InChIKeyBLHANTZYDRRZBU-UHFFFAOYSA-N
MW697.70 g/mol
LogP7.40
Rot. Bonds5

About 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate

2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate (PubChem CID 177267670) has the molecular formula C38H35F3N5O3P and a molecular weight of 697.70 g/mol. Its IUPAC name is 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
PubChem CID177267670
Molecular FormulaC38H35F3N5O3P
Molecular Weight697.70 g/mol
Exact Mass697.24
IUPAC Name2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCCCCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCCCCC4)ccc32)c1F
InChIInChI=1S/C38H35F3N5O3P/c39-34-33(38(47)48)32(35(40)37(36(34)41)43-44-42)31-27-16-14-24(45-18-8-1-2-9-19-45)22-29(27)50(49,26-12-6-5-7-13-26)30-23-25(15-17-28(30)31)46-20-10-3-4-11-21-46/h5-7,12-17,22-23H,1-4,8-11,18-21H2
InChIKeyBLHANTZYDRRZBU-UHFFFAOYSA-N
XLogP7.40
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate with MolForge

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Related Compounds

4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450164
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid
CID 162450223
3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
CID 167484582
2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid
CID 177267659
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450250
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
CID 159257086
2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid
CID 177267640
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
CID 161262229
4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
CID 158589293
2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
CID 162159530

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate?
The IUPAC name of 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate (CID 177267670) is 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate.
What is the SMILES notation for 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate?
The canonical SMILES for 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCCCCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCCCCC4)ccc32)c1F.
What is the InChIKey of 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate?
The InChIKey is BLHANTZYDRRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N5O3P/c39-34-33(38(47)48)32(35(40)37(36(34)41)43-44-42)31-27-16-14-24(45-18-8-1-2-9-19-45)22-29(27)50(49,26-12-6-5-7-13-26)30-23-25(15-17-28(30)31)46-20-10-3-4-11-21-46/h5-7,12-17,22-23H,1-4,8-11,18-21H2.
What are the key properties of 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate?
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate has a molecular weight of 697.70 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate is sourced from PubChem (CID 177267670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).