1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H20FN5O3 — CID 67275133

IUPAC1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c1
InChIInChI=1S/C21H20FN5O3/c22-17-6-15-18(28)16(21(29)30)10-26(8-11-2-1-3-12(23)4-11)19(15)25-20(17)27-9-13-5-14(27)7-24-13/h1-4,6,10,13-14,24H,5,7-9,23H2,(H,29,30)/t13-,14-/m0/s1
InChIKeySCISLQHMELQBCS-KBPBESRZSA-N
MW409.42 g/mol
LogP1.41
Rot. Bonds4

About 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 67275133) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID67275133
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c1
InChIInChI=1S/C21H20FN5O3/c22-17-6-15-18(28)16(21(29)30)10-26(8-11-2-1-3-12(23)4-11)19(15)25-20(17)27-9-13-5-14(27)7-24-13/h1-4,6,10,13-14,24H,5,7-9,23H2,(H,29,30)/t13-,14-/m0/s1
InChIKeySCISLQHMELQBCS-KBPBESRZSA-N
XLogP1.41
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 67275133) is 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is Nc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SCISLQHMELQBCS-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-17-6-15-18(28)16(21(29)30)10-26(8-11-2-1-3-12(23)4-11)19(15)25-20(17)27-9-13-5-14(27)7-24-13/h1-4,6,10,13-14,24H,5,7-9,23H2,(H,29,30)/t13-,14-/m0/s1.
What are the key properties of 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67275133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).