3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one

C29H29FN6O3 — CID 135275088

About 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one

3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one (PubChem CID 135275088) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

• Compound Name: 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one
• PubChem CID: 135275088
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one
• SMILES: O=C1NCC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(CO)CC2)CC3)=C1c1cnc2ccccn12
• InChI: InChI=1S/C29H29FN6O3/c30-20-11-19-15-35(29(39)33-7-4-18(17-37)5-8-33)10-9-34-16-23(21(12-20)27(19)34)22-13-32-28(38)26(22)24-14-31-25-3-1-2-6-36(24)25/h1-3,6,11-12,14,16,18,37H,4-5,7-10,13,15,17H2,(H,32,38)
• InChIKey: RGNWTPPUGBPDNA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 95.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one?

The IUPAC name of 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one (CID 135275088) is 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one.

What is the SMILES notation for 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one?

The canonical SMILES for 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one is O=C1NCC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(CO)CC2)CC3)=C1c1cnc2ccccn12.

What is the InChIKey of 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one?

The InChIKey is RGNWTPPUGBPDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c30-20-11-19-15-35(29(39)33-7-4-18(17-37)5-8-33)10-9-34-16-23(21(12-20)27(19)34)22-13-32-28(38)26(22)24-14-31-25-3-1-2-6-36(24)25/h1-3,6,11-12,14,16,18,37H,4-5,7-10,13,15,17H2,(H,32,38).

What are the key properties of 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one?

3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one has a molecular weight of 528.59 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-10-[4-(hydroxymethyl)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-3-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135275088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).