5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

C33H37FN8O3 — CID 178044446

About 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile

5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (PubChem CID 178044446) has the molecular formula C33H37FN8O3 and a molecular weight of 612.71 g/mol. Its IUPAC name is 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• PubChem CID: 178044446
• Molecular Formula: C33H37FN8O3
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.30
• IUPAC Name: 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile
• SMILES: CC(Oc1nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)cc2c1ncn2C1CNCOC1)C1CC(F)CN1C
• InChI: InChI=1S/C33H37FN8O3/c1-18(26-10-20(34)14-41(26)2)44-32-30-27(42(16-38-30)21-13-37-17-43-15-21)11-25(39-32)29-22-4-3-8-33(31(22)45-40-29)9-7-19-5-6-24(36)23(12-35)28(19)33/h5-6,11,16,18,20-21,26,37H,3-4,7-10,13-15,17,36H2,1-2H3
• InChIKey: KBAJWOHIYQBEQY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The IUPAC name of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile (CID 178044446) is 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile.

What is the SMILES notation for 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The canonical SMILES for 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is CC(Oc1nc(-c2noc3c2CCCC32CCc3ccc(N)c(C#N)c32)cc2c1ncn2C1CNCOC1)C1CC(F)CN1C.

What is the InChIKey of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

The InChIKey is KBAJWOHIYQBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O3/c1-18(26-10-20(34)14-41(26)2)44-32-30-27(42(16-38-30)21-13-37-17-43-15-21)11-25(39-32)29-22-4-3-8-33(31(22)45-40-29)9-7-19-5-6-24(36)23(12-35)28(19)33/h5-6,11,16,18,20-21,26,37H,3-4,7-10,13-15,17,36H2,1-2H3.

What are the key properties of 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile?

5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile has a molecular weight of 612.71 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3'-[4-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethoxy]-1-(1,3-oxazinan-5-yl)imidazo[4,5-c]pyridin-6-yl]spiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile is sourced from PubChem (CID 178044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).