2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

C46H52F2N10O6S — CID 177011190

About 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 177011190) has the molecular formula C46H52F2N10O6S and a molecular weight of 911.05 g/mol. Its IUPAC name is 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• PubChem CID: 177011190
• Molecular Formula: C46H52F2N10O6S
• Molecular Weight: 911.05 g/mol
• Exact Mass: 910.38
• IUPAC Name: 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• SMILES: COC1CCN(SNc2ccc(F)c(Oc3ccc4ncn(C5COC6(CCN(C7CCCCC7)CC6)C5)c(=O)c4c3)c2C#N)C1.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21
• InChI: InChI=1S/C34H41FN6O4S.C12H11FN4O2/c1-43-26-11-14-40(20-26)46-38-31-10-8-29(35)32(28(31)19-36)45-25-7-9-30-27(17-25)33(42)41(22-37-30)24-18-34(44-21-24)12-15-39(16-13-34)23-5-3-2-4-6-23;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19/h7-10,17,22-24,26,38H,2-6,11-16,18,20-21H2,1H3;2-3,6H,4-5H2,1H3,(H,14,18,19)
• InChIKey: JBYJBSXZFZMCAU-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 172.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.05
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The IUPAC name of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (CID 177011190) is 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

What is the SMILES notation for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The canonical SMILES for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is COC1CCN(SNc2ccc(F)c(Oc3ccc4ncn(C5COC6(CCN(C7CCCCC7)CC6)C5)c(=O)c4c3)c2C#N)C1.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21.

What is the InChIKey of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The InChIKey is JBYJBSXZFZMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN6O4S.C12H11FN4O2/c1-43-26-11-14-40(20-26)46-38-31-10-8-29(35)32(28(31)19-36)45-25-7-9-30-27(17-25)33(42)41(22-37-30)24-18-34(44-21-24)12-15-39(16-13-34)23-5-3-2-4-6-23;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19/h7-10,17,22-24,26,38H,2-6,11-16,18,20-21H2,1H3;2-3,6H,4-5H2,1H3,(H,14,18,19).

What are the key properties of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 911.05 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[(3-methoxypyrrolidin-1-yl)sulfanylamino]benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177011190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).