1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one

C32H42FN5O3 — CID 155335937

About 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155335937) has the molecular formula C32H42FN5O3 and a molecular weight of 563.72 g/mol. Its IUPAC name is 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155335937
• Molecular Formula: C32H42FN5O3
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.33
• IUPAC Name: 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4c(F)cccc4C2)C3)C[C@@H]1COC
• InChI: InChI=1S/C32H42FN5O3/c1-4-29(39)38-16-15-37(19-24(38)20-40-3)30-26-11-13-32(12-10-25-22(17-32)7-5-9-27(25)33)18-28(26)34-31(35-30)41-21-23-8-6-14-36(23)2/h4-5,7,9,23-24H,1,6,8,10-21H2,2-3H3/t23-,24+,32-/m0/s1
• InChIKey: NGAMOWIKMXZFAV-XNSHOJTPSA-N
• XLogP: 3.60
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
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)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one (CID 155335937) is 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4c(F)cccc4C2)C3)C[C@@H]1COC.

What is the InChIKey of 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NGAMOWIKMXZFAV-XNSHOJTPSA-N. The full InChI is InChI=1S/C32H42FN5O3/c1-4-29(39)38-16-15-37(19-24(38)20-40-3)30-26-11-13-32(12-10-25-22(17-32)7-5-9-27(25)33)18-28(26)34-31(35-30)41-21-23-8-6-14-36(23)2/h4-5,7,9,23-24H,1,6,8,10-21H2,2-3H3/t23-,24+,32-/m0/s1.

What are the key properties of 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.72 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(3R)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155335937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).