2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine

C15H16FN3O2P+ — CID 156718164

IUPAC2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine
SMILESCNCCc1cc2c(c(-c3ccc(F)cc3)n1)OC[P+]21NO1
InChIInChI=1S/C15H16FN3O2P/c1-17-7-6-12-8-13-15(20-9-22(13)19-21-22)14(18-12)10-2-4-11(16)5-3-10/h2-5,8,17,19H,6-7,9H2,1H3/q+1
InChIKeySIPFMOLHOOTSNU-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.01
Rot. Bonds4

About 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine

2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine (PubChem CID 156718164) has the molecular formula C15H16FN3O2P+ and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine
PubChem CID156718164
Molecular FormulaC15H16FN3O2P+
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine
SMILESCNCCc1cc2c(c(-c3ccc(F)cc3)n1)OC[P+]21NO1
InChIInChI=1S/C15H16FN3O2P/c1-17-7-6-12-8-13-15(20-9-22(13)19-21-22)14(18-12)10-2-4-11(16)5-3-10/h2-5,8,17,19H,6-7,9H2,1H3/q+1
InChIKeySIPFMOLHOOTSNU-UHFFFAOYSA-N
XLogP2.01
TPSA68.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine with MolForge

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Related Compounds

[5-(3,5-Difluorophenyl)-2,3-dihydrofuro[3,2-b]pyridin-3-yl]methanamine
CID 67962481
4-phenyl-7-propan-2-yloxy-6-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine
CID 123200260
2-Cyclopropyl-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]ethanamine
CID 144795559
2-Fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propan-1-amine
CID 144795672
2-Fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]ethanamine
CID 144796015
3,3,3-Trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propan-1-amine
CID 148974588
2-[7-(4-fluorophenyl)-3-methoxy-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine
CID 156235784
N-ethenyl-2-[7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethanamine
CID 156235797
2-[3-(cyclopropylmethylamino)sulfanyl-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine
CID 156235807
2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine
CID 156236048
2-[7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine
CID 156236075
2-[7-(4-Fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propan-1-amine
CID 156236086

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine?
The IUPAC name of 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine (CID 156718164) is 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine is CNCCc1cc2c(c(-c3ccc(F)cc3)n1)OC[P+]21NO1.
What is the InChIKey of 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine?
The InChIKey is SIPFMOLHOOTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2P/c1-17-7-6-12-8-13-15(20-9-22(13)19-21-22)14(18-12)10-2-4-11(16)5-3-10/h2-5,8,17,19H,6-7,9H2,1H3/q+1.
What are the key properties of 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine?
2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine has a molecular weight of 320.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine is sourced from PubChem (CID 156718164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).