4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C33H33FN6O3 — CID 157175082

IUPAC4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESCN1CCC2(CC1)CCN(C(=O)N1CCn3cc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(F)cc(c43)C1)C2
InChIInChI=1S/C33H33FN6O3/c1-36-9-5-33(6-10-36)7-11-39(20-33)32(43)38-13-12-37-19-24(23-15-22(34)14-21(18-38)31(23)37)29-26(41)16-27(42)30(29)25-17-35-28-4-2-3-8-40(25)28/h2-4,8,14-15,17,19H,5-7,9-13,16,18,20H2,1H3
InChIKeyANXJCARDYOLROJ-UHFFFAOYSA-N
MW580.66 g/mol
LogP4.23
Rot. Bonds2

About 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 157175082) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
PubChem CID157175082
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESCN1CCC2(CC1)CCN(C(=O)N1CCn3cc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(F)cc(c43)C1)C2
InChIInChI=1S/C33H33FN6O3/c1-36-9-5-33(6-10-36)7-11-39(20-33)32(43)38-13-12-37-19-24(23-15-22(34)14-21(18-38)31(23)37)29-26(41)16-27(42)30(29)25-17-35-28-4-2-3-8-40(25)28/h2-4,8,14-15,17,19H,5-7,9-13,16,18,20H2,1H3
InChIKeyANXJCARDYOLROJ-UHFFFAOYSA-N
XLogP4.23
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

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3-[6-Fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-2-ylpyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 157175082) is 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is CN1CCC2(CC1)CCN(C(=O)N1CCn3cc(C4=C(c5cnc6ccccn56)C(=O)CC4=O)c4cc(F)cc(c43)C1)C2.
What is the InChIKey of 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The InChIKey is ANXJCARDYOLROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-36-9-5-33(6-10-36)7-11-39(20-33)32(43)38-13-12-37-19-24(23-15-22(34)14-21(18-38)31(23)37)29-26(41)16-27(42)30(29)25-17-35-28-4-2-3-8-40(25)28/h2-4,8,14-15,17,19H,5-7,9-13,16,18,20H2,1H3.
What are the key properties of 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 580.66 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-10-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 157175082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).