[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium

C20H17F2N2O5+ — CID 145419080

IUPAC[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium
SMILESCCOC(=O)c1cn2c3c(CO)cc(F)cc3c3c([NH2+]OC)c(F)cc(c1=O)c32
InChIInChI=1S/C20H16F2N2O5/c1-3-29-20(27)13-7-24-17-9(8-25)4-10(21)5-11(17)15-16(23-28-2)14(22)6-12(18(15)24)19(13)26/h4-7,23,25H,3,8H2,1-2H3/p+1
InChIKeyVZPSNTHNNASHMS-UHFFFAOYSA-O
MW403.36 g/mol
LogP1.75
Rot. Bonds5

About [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium

[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium (PubChem CID 145419080) has the molecular formula C20H17F2N2O5+ and a molecular weight of 403.36 g/mol. Its IUPAC name is [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium.

Molecular Properties

Compound Name[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium
PubChem CID145419080
Molecular FormulaC20H17F2N2O5+
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium
SMILESCCOC(=O)c1cn2c3c(CO)cc(F)cc3c3c([NH2+]OC)c(F)cc(c1=O)c32
InChIInChI=1S/C20H16F2N2O5/c1-3-29-20(27)13-7-24-17-9(8-25)4-10(21)5-11(17)15-16(23-28-2)14(22)6-12(18(15)24)19(13)26/h4-7,23,25H,3,8H2,1-2H3/p+1
InChIKeyVZPSNTHNNASHMS-UHFFFAOYSA-O
XLogP1.75
TPSA93.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
CID 138556196
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733

Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium?
The IUPAC name of [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium (CID 145419080) is [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium.
What is the SMILES notation for [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium?
The canonical SMILES for [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium is CCOC(=O)c1cn2c3c(CO)cc(F)cc3c3c([NH2+]OC)c(F)cc(c1=O)c32.
What is the InChIKey of [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium?
The InChIKey is VZPSNTHNNASHMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16F2N2O5/c1-3-29-20(27)13-7-24-17-9(8-25)4-10(21)5-11(17)15-16(23-28-2)14(22)6-12(18(15)24)19(13)26/h4-7,23,25H,3,8H2,1-2H3/p+1.
What are the key properties of [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium?
[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium has a molecular weight of 403.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium is sourced from PubChem (CID 145419080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).