8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

C26H28FN5O3 — CID 70275467

IUPAC8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESC=C(O)c1cn2c3c(c(N4CCC(Nc5ccccn5)C4)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C26H28FN5O3/c1-15(33)17-13-32-22-19(24(17)34)21(28)20(27)23(25(22)35-14-26(32)8-3-4-9-26)31-11-7-16(12-31)30-18-6-2-5-10-29-18/h2,5-6,10,13,16,33H,1,3-4,7-9,11-12,14,28H2,(H,29,30)
InChIKeyJOWWDUHACFFMQP-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.00
Rot. Bonds4

About 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (PubChem CID 70275467) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
PubChem CID70275467
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESC=C(O)c1cn2c3c(c(N4CCC(Nc5ccccn5)C4)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C26H28FN5O3/c1-15(33)17-13-32-22-19(24(17)34)21(28)20(27)23(25(22)35-14-26(32)8-3-4-9-26)31-11-7-16(12-31)30-18-6-2-5-10-29-18/h2,5-6,10,13,16,33H,1,3-4,7-9,11-12,14,28H2,(H,29,30)
InChIKeyJOWWDUHACFFMQP-UHFFFAOYSA-N
XLogP4.00
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one with MolForge

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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
(2S)-8-amino-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;N-cyclopentylpyrimidin-2-amine
CID 158661971
11-acetyl-8-amino-7-fluoro-6-[2-(3-phenylpyrrolidin-1-yl)ethylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
CID 58134814
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
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
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-10-oxo-6-(2-piperidin-1-ylsulfonylethylamino)spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
CID 25252892
8-amino-6-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethylamino]-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 135878198
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
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-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
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

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The IUPAC name of 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (CID 70275467) is 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one.
What is the SMILES notation for 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The canonical SMILES for 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one is C=C(O)c1cn2c3c(c(N4CCC(Nc5ccccn5)C4)c(F)c(N)c3c1=O)OCC21CCCC1.
What is the InChIKey of 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The InChIKey is JOWWDUHACFFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-15(33)17-13-32-22-19(24(17)34)21(28)20(27)23(25(22)35-14-26(32)8-3-4-9-26)31-11-7-16(12-31)30-18-6-2-5-10-29-18/h2,5-6,10,13,16,33H,1,3-4,7-9,11-12,14,28H2,(H,29,30).
What are the key properties of 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one has a molecular weight of 477.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-11-(1-hydroxyethenyl)-6-[3-(pyridin-2-ylamino)pyrrolidin-1-yl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one is sourced from PubChem (CID 70275467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).