1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C30H33ClF2N6O2 — CID 137242697

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242697) has the molecular formula C30H33ClF2N6O2 and a molecular weight of 583.08 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137242697
• Molecular Formula: C30H33ClF2N6O2
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.23
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCN(C)C4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C30H33ClF2N6O2/c1-5-23(41)38-12-18(3)39(13-17(38)2)28-19-11-20(31)24(25-21(32)7-6-8-22(25)40)26(33)27(19)34-29(35-28)37-15-30(16-37)9-10-36(4)14-30/h5-8,11,17-18,40H,1,9-10,12-16H2,2-4H3/t17-,18+/m1/s1
• InChIKey: MVBDKTLOJTVCMC-MSOLQXFVSA-N
• XLogP: 4.69
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137242697) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCN(C)C4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is MVBDKTLOJTVCMC-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2/c1-5-23(41)38-12-18(3)39(13-17(38)2)28-19-11-20(31)24(25-21(32)7-6-8-22(25)40)26(33)27(19)34-29(35-28)37-15-30(16-37)9-10-36(4)14-30/h5-8,11,17-18,40H,1,9-10,12-16H2,2-4H3/t17-,18+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.08 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).