3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

C34H41ClFN7O3 — CID 146597920

About 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 146597920) has the molecular formula C34H41ClFN7O3 and a molecular weight of 650.20 g/mol. Its IUPAC name is 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• PubChem CID: 146597920
• Molecular Formula: C34H41ClFN7O3
• Molecular Weight: 650.20 g/mol
• Exact Mass: 649.29
• IUPAC Name: 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• SMILES: Cc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3CCC4(C3)CN(C(=O)O)C4C(C)(C)C)nc(OC[C@@H]3CCCN3C)nc2c1F
• InChI: InChI=1S/C34H41ClFN7O3/c1-19-9-10-20-15-37-41(6)28(20)24(19)25-23(35)14-22-27(26(25)36)38-31(46-16-21-8-7-12-40(21)5)39-29(22)42-13-11-34(17-42)18-43(32(44)45)30(34)33(2,3)4/h9-10,14-15,21,30H,7-8,11-13,16-18H2,1-6H3,(H,44,45)/t21-,30?,34?/m0/s1
• InChIKey: IUNWVSPJVBRNCK-PRAUFKQOSA-N
• XLogP: 6.36
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.20
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (CID 146597920) is 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is Cc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3CCC4(C3)CN(C(=O)O)C4C(C)(C)C)nc(OC[C@@H]3CCCN3C)nc2c1F.

What is the InChIKey of 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The InChIKey is IUNWVSPJVBRNCK-PRAUFKQOSA-N. The full InChI is InChI=1S/C34H41ClFN7O3/c1-19-9-10-20-15-37-41(6)28(20)24(19)25-23(35)14-22-27(26(25)36)38-31(46-16-21-8-7-12-40(21)5)39-29(22)42-13-11-34(17-42)18-43(32(44)45)30(34)33(2,3)4/h9-10,14-15,21,30H,7-8,11-13,16-18H2,1-6H3,(H,44,45)/t21-,30?,34?/m0/s1.

What are the key properties of 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 650.20 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 146597920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).