2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid

C21H29FN3O7P — CID 11271680

IUPAC2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
SMILESO=C(NCCP(=O)(O)O)c1cn(C(CO)CO)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H29FN3O7P/c22-17-8-15-19(9-18(17)24-13-4-2-1-3-5-13)25(14(11-26)12-27)10-16(20(15)28)21(29)23-6-7-33(30,31)32/h8-10,13-14,24,26-27H,1-7,11-12H2,(H,23,29)(H2,30,31,32)
InChIKeyCMBAGRXWZVJPSF-UHFFFAOYSA-N
MW485.45 g/mol
LogP1.32
Rot. Bonds9

About 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid

2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid (PubChem CID 11271680) has the molecular formula C21H29FN3O7P and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
PubChem CID11271680
Molecular FormulaC21H29FN3O7P
Molecular Weight485.45 g/mol
Exact Mass485.17
IUPAC Name2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid
SMILESO=C(NCCP(=O)(O)O)c1cn(C(CO)CO)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H29FN3O7P/c22-17-8-15-19(9-18(17)24-13-4-2-1-3-5-13)25(14(11-26)12-27)10-16(20(15)28)21(29)23-6-7-33(30,31)32/h8-10,13-14,24,26-27H,1-7,11-12H2,(H,23,29)(H2,30,31,32)
InChIKeyCMBAGRXWZVJPSF-UHFFFAOYSA-N
XLogP1.32
TPSA161.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid (CID 11271680) is 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid is O=C(NCCP(=O)(O)O)c1cn(C(CO)CO)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid?
The InChIKey is CMBAGRXWZVJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN3O7P/c22-17-8-15-19(9-18(17)24-13-4-2-1-3-5-13)25(14(11-26)12-27)10-16(20(15)28)21(29)23-6-7-33(30,31)32/h8-10,13-14,24,26-27H,1-7,11-12H2,(H,23,29)(H2,30,31,32).
What are the key properties of 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid?
2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid has a molecular weight of 485.45 g/mol, XLogP of 1.32, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethylphosphonic acid is sourced from PubChem (CID 11271680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).