3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

C30H29FN6O4 — CID 86643035

IUPAC3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1C1=NCCN2c3c1cc(F)cc3C(CCO)C2C(=O)N1CCCCC1
InChIInChI=1S/C30H29FN6O4/c31-17-14-19-18(7-13-38)27(30(41)35-9-3-1-4-10-35)37-12-8-32-25(20(15-17)26(19)37)24-23(28(39)34-29(24)40)21-16-33-22-6-2-5-11-36(21)22/h2,5-6,11,14-16,18,27,38H,1,3-4,7-10,12-13H2,(H,34,39,40)
InChIKeyGBOCWIVUBWEAMG-UHFFFAOYSA-N
MW556.60 g/mol
LogP2.05
Rot. Bonds5

About 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 86643035) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
PubChem CID86643035
Molecular FormulaC30H29FN6O4
Molecular Weight556.60 g/mol
Exact Mass556.22
IUPAC Name3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1C1=NCCN2c3c1cc(F)cc3C(CCO)C2C(=O)N1CCCCC1
InChIInChI=1S/C30H29FN6O4/c31-17-14-19-18(7-13-38)27(30(41)35-9-3-1-4-10-35)37-12-8-32-25(20(15-17)26(19)37)24-23(28(39)34-29(24)40)21-16-33-22-6-2-5-11-36(21)22/h2,5-6,11,14-16,18,27,38H,1,3-4,7-10,12-13H2,(H,34,39,40)
InChIKeyGBOCWIVUBWEAMG-UHFFFAOYSA-N
XLogP2.05
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The IUPAC name of 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (CID 86643035) is 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cnc3ccccn23)=C1C1=NCCN2c3c1cc(F)cc3C(CCO)C2C(=O)N1CCCCC1.
What is the InChIKey of 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The InChIKey is GBOCWIVUBWEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c31-17-14-19-18(7-13-38)27(30(41)35-9-3-1-4-10-35)37-12-8-32-25(20(15-17)26(19)37)24-23(28(39)34-29(24)40)21-16-33-22-6-2-5-11-36(21)22/h2,5-6,11,14-16,18,27,38H,1,3-4,7-10,12-13H2,(H,34,39,40).
What are the key properties of 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 556.60 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-3-(2-hydroxyethyl)-2-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-9-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 86643035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).