2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C33H41FN6O2S — CID 177011318

About 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 177011318) has the molecular formula C33H41FN6O2S and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• PubChem CID: 177011318
• Molecular Formula: C33H41FN6O2S
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.30
• IUPAC Name: 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCN(C6CCCCC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C33H41FN6O2S/c1-3-38(2)43-37-30-12-10-28(34)31(27(30)21-35)42-25-9-11-29-26(19-25)32(41)40(22-36-29)24-13-14-33(20-24)15-17-39(18-16-33)23-7-5-4-6-8-23/h9-12,19,22-24,37H,3-8,13-18,20H2,1-2H3
• InChIKey: LJUGRSAWLYGVQN-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The IUPAC name of 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 177011318) is 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

What is the SMILES notation for 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The canonical SMILES for 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCN(C6CCCCC6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

The InChIKey is LJUGRSAWLYGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O2S/c1-3-38(2)43-37-30-12-10-28(34)31(27(30)21-35)42-25-9-11-29-26(19-25)32(41)40(22-36-29)24-13-14-33(20-24)15-17-39(18-16-33)23-7-5-4-6-8-23/h9-12,19,22-24,37H,3-8,13-18,20H2,1-2H3.

What are the key properties of 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?

2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 604.80 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 177011318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).