6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

C24H25FN4O4 — CID 25253983

IUPAC6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIInChI=1S/C24H25FN4O4/c25-17-18(26)16-20-22(19(17)28-11-3-6-14-5-1-2-10-27-14)33-12-9-24(7-4-8-24)29(20)13-15(21(16)30)23(31)32/h1-2,5,10,13,28H,3-4,6-9,11-12,26H2,(H,31,32)
InChIKeyIISFQEUXJNHQPJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.52
Rot. Bonds6

About 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (PubChem CID 25253983) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
PubChem CID25253983
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIInChI=1S/C24H25FN4O4/c25-17-18(26)16-20-22(19(17)28-11-3-6-14-5-1-2-10-27-14)33-12-9-24(7-4-8-24)29(20)13-15(21(16)30)23(31)32/h1-2,5,10,13,28H,3-4,6-9,11-12,26H2,(H,31,32)
InChIKeyIISFQEUXJNHQPJ-UHFFFAOYSA-N
XLogP3.52
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253820
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-12,1'-cyclobutane]-3-carboxylic acid
CID 58134707
6-amino-7-fluoro-N-hydroxy-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxamide
CID 25254924
8-amino-7-fluoro-6-[3-(4-methylquinolin-2-yl)propylamino]-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 58134771
8-amino-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25255078
11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134734
6-amino-7,8-difluoro-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxamide
CID 58134755
8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002876
8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25253046
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[3-(pyridine-2-carbonylamino)propylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003010
5-amino-6-fluoro-8-methoxy-4-oxo-7-(3-pyridin-2-ylpropylamino)-1H-quinoline-3-carboxylic acid
CID 161190568

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (CID 25253983) is 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is Nc1c(F)c(NCCCc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2.
What is the InChIKey of 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is IISFQEUXJNHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c25-17-18(26)16-20-22(19(17)28-11-3-6-14-5-1-2-10-27-14)33-12-9-24(7-4-8-24)29(20)13-15(21(16)30)23(31)32/h1-2,5,10,13,28H,3-4,6-9,11-12,26H2,(H,31,32).
What are the key properties of 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-4-oxo-8-(3-pyridin-2-ylpropylamino)spiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 25253983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).