(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride

C16H19ClFNO4 — CID 76903492

IUPAC(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](c1ccccc1F)[NH2+]O2.[Cl-]
InChIInChI=1S/C16H18FNO4.ClH/c17-12-7-3-2-6-11(12)13-10-16(22-18-13)14(19)20-15(21-16)8-4-1-5-9-15;/h2-3,6-7,13,18H,1,4-5,8-10H2;1H/t13-,16-;/m1./s1
InChIKeyGKPNBPGWPTYVIA-OALZAMAHSA-N
MW343.78 g/mol
LogP-1.30
Rot. Bonds1

About (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride

(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (PubChem CID 76903492) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.

Molecular Properties

Compound Name(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
PubChem CID76903492
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](c1ccccc1F)[NH2+]O2.[Cl-]
InChIInChI=1S/C16H18FNO4.ClH/c17-12-7-3-2-6-11(12)13-10-16(22-18-13)14(19)20-15(21-16)8-4-1-5-9-15;/h2-3,6-7,13,18H,1,4-5,8-10H2;1H/t13-,16-;/m1./s1
InChIKeyGKPNBPGWPTYVIA-OALZAMAHSA-N
XLogP-1.30
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The IUPAC name of (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (CID 76903492) is (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.
What is the SMILES notation for (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The canonical SMILES for (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is O=C1OC2(CCCCC2)O[C@@]12C[C@H](c1ccccc1F)[NH2+]O2.[Cl-].
What is the InChIKey of (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The InChIKey is GKPNBPGWPTYVIA-OALZAMAHSA-N. The full InChI is InChI=1S/C16H18FNO4.ClH/c17-12-7-3-2-6-11(12)13-10-16(22-18-13)14(19)20-15(21-16)8-4-1-5-9-15;/h2-3,6-7,13,18H,1,4-5,8-10H2;1H/t13-,16-;/m1./s1.
What are the key properties of (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride has a molecular weight of 343.78 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is sourced from PubChem (CID 76903492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).