11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

C24H28FN5O3 — CID 58134863

IUPAC11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCc4cn[nH]c4C)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C24H28FN5O3/c1-13-15(10-28-29-13)6-5-9-27-20-18(25)19(26)17-21-23(20)33-12-24(7-3-4-8-24)30(21)11-16(14(2)31)22(17)32/h10-11,27H,3-9,12,26H2,1-2H3,(H,28,29)
InChIKeyLUEKIZZXYQVTMT-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.66
Rot. Bonds6

About 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (PubChem CID 58134863) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 Name11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
PubChem CID58134863
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCc4cn[nH]c4C)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C24H28FN5O3/c1-13-15(10-28-29-13)6-5-9-27-20-18(25)19(26)17-21-23(20)33-12-24(7-3-4-8-24)30(21)11-16(14(2)31)22(17)32/h10-11,27H,3-9,12,26H2,1-2H3,(H,28,29)
InChIKeyLUEKIZZXYQVTMT-UHFFFAOYSA-N
XLogP3.66
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.66
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'}

Analyze 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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

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-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-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-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
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
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
1-(aminomethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]cyclopentane-1-carboxamide
CID 62038572
3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrrolidine-3-carboxamide
CID 63142468
4-(aminomethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]oxane-4-carboxamide
CID 62038574
(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002826

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (CID 58134863) is 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one is CC(=O)c1cn2c3c(c(NCCCc4cn[nH]c4C)c(F)c(N)c3c1=O)OCC21CCCC1.
What is the InChIKey of 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 LUEKIZZXYQVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-13-15(10-28-29-13)6-5-9-27-20-18(25)19(26)17-21-23(20)33-12-24(7-3-4-8-24)30(21)11-16(14(2)31)22(17)32/h10-11,27H,3-9,12,26H2,1-2H3,(H,28,29).
What are the key properties of 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 453.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-8-amino-7-fluoro-6-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]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 58134863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).