phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate

C23H21F2N2O7P — CID 57263197

IUPACphosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCC1NCc2cc(-c3ccc4c(=O)c(C(=O)OP(=O)(O)O)cn(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H21F2N2O7P/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)33-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)34-35(30,31)32/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H2,30,31,32)
InChIKeyHZTQAGYLMWFNFD-UHFFFAOYSA-N
MW506.40 g/mol
LogP4.02
Rot. Bonds6

About phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate

phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 57263197) has the molecular formula C23H21F2N2O7P and a molecular weight of 506.40 g/mol. Its IUPAC name is phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namephosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
PubChem CID57263197
Molecular FormulaC23H21F2N2O7P
Molecular Weight506.40 g/mol
Exact Mass506.11
IUPAC Namephosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCC1NCc2cc(-c3ccc4c(=O)c(C(=O)OP(=O)(O)O)cn(C5CC5)c4c3OC(F)F)ccc21
InChIInChI=1S/C23H21F2N2O7P/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)33-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)34-35(30,31)32/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H2,30,31,32)
InChIKeyHZTQAGYLMWFNFD-UHFFFAOYSA-N
XLogP4.02
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.02
H-Bond Donors ≤ 53
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 phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate (CID 57263197) is phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate is CC1NCc2cc(-c3ccc4c(=O)c(C(=O)OP(=O)(O)O)cn(C5CC5)c4c3OC(F)F)ccc21.
What is the InChIKey of phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is HZTQAGYLMWFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N2O7P/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)33-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)34-35(30,31)32/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H2,30,31,32).
What are the key properties of phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate?
phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 506.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 57263197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).