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

C31H33ClFN7O2 — CID 146642462

About 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-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 146642462) has the molecular formula C31H33ClFN7O2 and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-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: 146642462
• Molecular Formula: C31H33ClFN7O2
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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(C)ccc6cn[nH]c56)c(Cl)cc34)C2)C1
• InChI: InChI=1S/C31H33ClFN7O2/c1-4-23(41)40-16-31(17-40)9-11-39(15-31)29-21-12-22(32)25(24-18(2)7-8-19-13-34-37-27(19)24)26(33)28(21)35-30(36-29)42-14-20-6-5-10-38(20)3/h4,7-8,12-13,20H,1,5-6,9-11,14-17H2,2-3H3,(H,34,37)/t20-/m0/s1
• InChIKey: FDHBZIRCPIFRKM-FQEVSTJZSA-N
• XLogP: 4.97
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	4.97
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-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146642462) is 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-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(C)ccc6cn[nH]c56)c(Cl)cc34)C2)C1.

What is the InChIKey of 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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 FDHBZIRCPIFRKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33ClFN7O2/c1-4-23(41)40-16-31(17-40)9-11-39(15-31)29-21-12-22(32)25(24-18(2)7-8-19-13-34-37-27(19)24)26(33)28(21)35-30(36-29)42-14-20-6-5-10-38(20)3/h4,7-8,12-13,20H,1,5-6,9-11,14-17H2,2-3H3,(H,34,37)/t20-/m0/s1.

What are the key properties of 1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-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-(6-methyl-1H-indazol-7-yl)-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 590.10 g/mol, XLogP of 4.97, 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-(6-methyl-1H-indazol-7-yl)-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 146642462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).