[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid

C44H34FN6O8P — CID 157143935

IUPAC[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCn1c(=O)c(C(=O)O)c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3NC(=O)OCc3ccccc3)cc21.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24FN3O7.C12H10N3OP/c1-36-25-15-20(14-22-12-13-23(33)16-24(22)35-32(41)42-18-19-8-4-2-5-9-19)17-34-27(25)28(26(29(36)37)30(38)39)43-31(40)21-10-6-3-7-11-21;13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-13,15-17H,14,18H2,1H3,(H,35,41)(H,38,39);1-10H
InChIKeyAKMOWKPPIGAFCZ-UHFFFAOYSA-N
MW824.76 g/mol
LogP8.56
Rot. Bonds11

About [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid

[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid (PubChem CID 157143935) has the molecular formula C44H34FN6O8P and a molecular weight of 824.76 g/mol. Its IUPAC name is [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid
PubChem CID157143935
Molecular FormulaC44H34FN6O8P
Molecular Weight824.76 g/mol
Exact Mass824.22
IUPAC Name[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCn1c(=O)c(C(=O)O)c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3NC(=O)OCc3ccccc3)cc21.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24FN3O7.C12H10N3OP/c1-36-25-15-20(14-22-12-13-23(33)16-24(22)35-32(41)42-18-19-8-4-2-5-9-19)17-34-27(25)28(26(29(36)37)30(38)39)43-31(40)21-10-6-3-7-11-21;13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-13,15-17H,14,18H2,1H3,(H,35,41)(H,38,39);1-10H
InChIKeyAKMOWKPPIGAFCZ-UHFFFAOYSA-N
XLogP8.56
TPSA202.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.76
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59799167
7-[(4-fluoro-2-phenylmethoxyphenyl)methyl]-4-hydroxy-N-(methoxymethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679117
7-[(2-carbamoyl-4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid
CID 140528333
ethyl 7-[[4-fluoro-2-(methanesulfonamidomethyl)phenyl]methyl]-4-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59799185
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128
7-[[2-(diethylcarbamoyl)-4-fluorophenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679164
7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid
CID 151132700
7-[[4-fluoro-2-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-4-hydroxy-1-methyl-2-oxo-N-propyl-1,5-naphthyridine-3-carboxamide
CID 59799184
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
7-[[4-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679128

Frequently Asked Questions

What is the IUPAC name of [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid (CID 157143935) is [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid is Cn1c(=O)c(C(=O)O)c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3NC(=O)OCc3ccccc3)cc21.[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is AKMOWKPPIGAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O7.C12H10N3OP/c1-36-25-15-20(14-22-12-13-23(33)16-24(22)35-32(41)42-18-19-8-4-2-5-9-19)17-34-27(25)28(26(29(36)37)30(38)39)43-31(40)21-10-6-3-7-11-21;13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-13,15-17H,14,18H2,1H3,(H,35,41)(H,38,39);1-10H.
What are the key properties of [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid?
[azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 824.76 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [azido(phenyl)phosphoryl]benzene;4-benzoyloxy-7-[[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 157143935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).