[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

C16H18FN5O5 — CID 67801462

IUPAC[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
SMILESCN1COc2c(N3CCC(N)C3)c(F)c(N)c3c(=O)c(OC(=O)O)cn1c23
InChIInChI=1S/C16H18FN5O5/c1-20-6-26-15-12-9(14(23)8(5-22(12)20)27-16(24)25)11(19)10(17)13(15)21-3-2-7(18)4-21/h5,7H,2-4,6,18-19H2,1H3,(H,24,25)
InChIKeyPRZOYQDMYCAOCX-UHFFFAOYSA-N
MW379.35 g/mol
LogP0.23
Rot. Bonds2

About [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (PubChem CID 67801462) has the molecular formula C16H18FN5O5 and a molecular weight of 379.35 g/mol. Its IUPAC name is [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
PubChem CID67801462
Molecular FormulaC16H18FN5O5
Molecular Weight379.35 g/mol
Exact Mass379.13
IUPAC Name[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
SMILESCN1COc2c(N3CCC(N)C3)c(F)c(N)c3c(=O)c(OC(=O)O)cn1c23
InChIInChI=1S/C16H18FN5O5/c1-20-6-26-15-12-9(14(23)8(5-22(12)20)27-16(24)25)11(19)10(17)13(15)21-3-2-7(18)4-21/h5,7H,2-4,6,18-19H2,1H3,(H,24,25)
InChIKeyPRZOYQDMYCAOCX-UHFFFAOYSA-N
XLogP0.23
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate with MolForge

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Related Compounds

[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-8-amino-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 70301649
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
[8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 70352527
[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67553753
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
[6-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67756795
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
ethyl 7-fluoro-2-methyl-10-oxo-6-[3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 14576665
[5-amino-7-[(3R)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70099905
[6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67722645
7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14576633

Frequently Asked Questions

What is the IUPAC name of [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The IUPAC name of [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (CID 67801462) is [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.
What is the SMILES notation for [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The canonical SMILES for [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is CN1COc2c(N3CCC(N)C3)c(F)c(N)c3c(=O)c(OC(=O)O)cn1c23.
What is the InChIKey of [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
The InChIKey is PRZOYQDMYCAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5/c1-20-6-26-15-12-9(14(23)8(5-22(12)20)27-16(24)25)11(19)10(17)13(15)21-3-2-7(18)4-21/h5,7H,2-4,6,18-19H2,1H3,(H,24,25).
What are the key properties of [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?
[8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate has a molecular weight of 379.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is sourced from PubChem (CID 67801462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).