7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H20F3N5O4 — CID 67916923

IUPAC7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@H](N)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C23H20F3N5O4/c1-9(27)22(33)28-18-12-6-30(7-13(12)18)21-16(26)5-11-19(32)14(23(34)35)8-31(20(11)29-21)17-3-2-10(24)4-15(17)25/h2-5,8-9,12-13,18H,6-7,27H2,1H3,(H,28,33)(H,34,35)/t9-,12-,13+,18?/m0/s1
InChIKeyULWROILTTVDEFM-BPSVQGLHSA-N
MW487.44 g/mol
LogP1.40
Rot. Bonds5

About 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 67916923) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID67916923
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@H](N)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C23H20F3N5O4/c1-9(27)22(33)28-18-12-6-30(7-13(12)18)21-16(26)5-11-19(32)14(23(34)35)8-31(20(11)29-21)17-3-2-10(24)4-15(17)25/h2-5,8-9,12-13,18H,6-7,27H2,1H3,(H,28,33)(H,34,35)/t9-,12-,13+,18?/m0/s1
InChIKeyULWROILTTVDEFM-BPSVQGLHSA-N
XLogP1.40
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[(1R,5S)-6-[[(2R,5S)-5-amino-2-methyl-4-oxohexanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 123229979
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71313063
7-[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 98079436
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 71313062
bis(7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid);methanesulfonic acid
CID 173332414
7-[(1R,5S)-6-[[1-[[(2S)-2-aminopropanoyl]amino]-1-oxopropan-2-yl]-(diphosphonomethoxycarbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699175
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19737299
7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87098565
7-[(1R,5R,6S)-5-amino-3-azabicyclo[4.1.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67789146
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl-1,8-naphthyridine-3-carboxylic acid
CID 163789812
7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 158500981

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 67916923) is 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@H](N)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12.
What is the InChIKey of 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ULWROILTTVDEFM-BPSVQGLHSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-9(27)22(33)28-18-12-6-30(7-13(12)18)21-16(26)5-11-19(32)14(23(34)35)8-31(20(11)29-21)17-3-2-10(24)4-15(17)25/h2-5,8-9,12-13,18H,6-7,27H2,1H3,(H,28,33)(H,34,35)/t9-,12-,13+,18?/m0/s1.
What are the key properties of 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 487.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67916923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).