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

C29H30ClF2N5O3 — CID 146642491

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

1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146642491) has the molecular formula C29H30ClF2N5O3 and a molecular weight of 570.04 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 146642491
• Molecular Formula: C29H30ClF2N5O3
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.20
• IUPAC Name: 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)C2)C1
• InChI: InChI=1S/C29H30ClF2N5O3/c1-3-22(39)37-15-29(16-37)9-11-36(14-29)27-18-12-19(30)23(24-20(31)7-4-8-21(24)38)25(32)26(18)33-28(34-27)40-13-17-6-5-10-35(17)2/h3-4,7-8,12,17,38H,1,5-6,9-11,13-16H2,2H3/t17-/m0/s1
• InChIKey: NTGRDJQXOTUGCB-KRWDZBQOSA-N
• XLogP: 4.63
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	4.63
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-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146642491) is 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)C2)C1.

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

The InChIKey is NTGRDJQXOTUGCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClF2N5O3/c1-3-22(39)37-15-29(16-37)9-11-36(14-29)27-18-12-19(30)23(24-20(31)7-4-8-21(24)38)25(32)26(18)33-28(34-27)40-13-17-6-5-10-35(17)2/h3-4,7-8,12,17,38H,1,5-6,9-11,13-16H2,2H3/t17-/m0/s1.

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

1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 570.04 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146642491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).