7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C50H47F2N9O10 — CID 162176117

IUPAC7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C(CN)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.[C-]#[N+]C(CN1C(=O)c2ccccc2C1=O)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C28H22FN5O5.C22H25FN4O5/c1-30-22(14-34-26(36)17-4-2-3-5-18(17)27(34)37)15-8-10-32(11-9-15)25-21(29)12-19-23(35)20(28(38)39)13-33(16-6-7-16)24(19)31-25;1-2-32-22(31)15(10-24)12-5-7-26(8-6-12)20-17(23)9-14-18(28)16(21(29)30)11-27(13-3-4-13)19(14)25-20/h2-5,12-13,16H,6-11,14H2,(H,38,39);9,11,13H,2-8,10,24H2,1H3,(H,29,30)
InChIKeyZOKOJBGVGPDLRQ-UHFFFAOYSA-N
MW971.97 g/mol
LogP5.63
Rot. Bonds11

About 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 162176117) has the molecular formula C50H47F2N9O10 and a molecular weight of 971.97 g/mol. Its IUPAC name is 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID162176117
Molecular FormulaC50H47F2N9O10
Molecular Weight971.97 g/mol
Exact Mass971.34
IUPAC Name7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCOC(=O)C(CN)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.[C-]#[N+]C(CN1C(=O)c2ccccc2C1=O)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C28H22FN5O5.C22H25FN4O5/c1-30-22(14-34-26(36)17-4-2-3-5-18(17)27(34)37)15-8-10-32(11-9-15)25-21(29)12-19-23(35)20(28(38)39)13-33(16-6-7-16)24(19)31-25;1-2-32-22(31)15(10-24)12-5-7-26(8-6-12)20-17(23)9-14-18(28)16(21(29)30)11-27(13-3-4-13)19(14)25-20/h2-5,12-13,16H,6-11,14H2,(H,38,39);9,11,13H,2-8,10,24H2,1H3,(H,29,30)
InChIKeyZOKOJBGVGPDLRQ-UHFFFAOYSA-N
XLogP5.63
TPSA244.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.97
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 162176117) is 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCOC(=O)C(CN)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.[C-]#[N+]C(CN1C(=O)c2ccccc2C1=O)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ZOKOJBGVGPDLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5.C22H25FN4O5/c1-30-22(14-34-26(36)17-4-2-3-5-18(17)27(34)37)15-8-10-32(11-9-15)25-21(29)12-19-23(35)20(28(38)39)13-33(16-6-7-16)24(19)31-25;1-2-32-22(31)15(10-24)12-5-7-26(8-6-12)20-17(23)9-14-18(28)16(21(29)30)11-27(13-3-4-13)19(14)25-20/h2-5,12-13,16H,6-11,14H2,(H,38,39);9,11,13H,2-8,10,24H2,1H3,(H,29,30).
What are the key properties of 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 971.97 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-amino-1-ethoxy-1-oxopropan-2-ylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;1-cyclopropyl-7-[4-[2-(1,3-dioxoisoindol-2-yl)-1-isocyanoethylidene]piperidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 162176117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).