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

C62H79FN10O4 — CID 155336017

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

2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155336017) has the molecular formula C62H79FN10O4 and a molecular weight of 1047.38 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155336017
• Molecular Formula: C62H79FN10O4
• Molecular Weight: 1047.38 g/mol
• Exact Mass: 1046.63
• IUPAC Name: 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4c(cccc4C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)C[C@@H]7C)n5)CC[C@@]5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)[C@@H](C)C1
• InChI: InChI=1S/C62H79FN10O4/c1-7-55(74)70-26-28-72(40(2)35-70)56-52-20-24-62(34-54(52)64-59(66-56)76-38-47-15-11-25-68(47)5)22-18-50-45(32-62)14-10-16-49(50)46-30-48(69(6)37-46)39-77-60-65-53-33-61(21-17-43-12-8-9-13-44(43)31-61)23-19-51(53)57(67-60)73-29-27-71(36-41(73)3)58(75)42(4)63/h7-10,12-14,16,40-41,46-48H,1,4,11,15,17-39H2,2-3,5-6H3/t40-,41-,46?,47-,48-,61+,62+/m0/s1
• InChIKey: VJFRXDYOLKREGM-RKHCAXFJSA-N
• XLogP: 7.68
• TPSA: 123.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.38
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one (CID 155336017) is 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4c(cccc4C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)C[C@@H]7C)n5)CC[C@@]5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)[C@@H](C)C1.

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

The InChIKey is VJFRXDYOLKREGM-RKHCAXFJSA-N. The full InChI is InChI=1S/C62H79FN10O4/c1-7-55(74)70-26-28-72(40(2)35-70)56-52-20-24-62(34-54(52)64-59(66-56)76-38-47-15-11-25-68(47)5)22-18-50-45(32-62)14-10-16-49(50)46-30-48(69(6)37-46)39-77-60-65-53-33-61(21-17-43-12-8-9-13-44(43)31-61)23-19-51(53)57(67-60)73-29-27-71(36-41(73)3)58(75)42(4)63/h7-10,12-14,16,40-41,46-48H,1,4,11,15,17-39H2,2-3,5-6H3/t40-,41-,46?,47-,48-,61+,62+/m0/s1.

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

2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1047.38 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(3S)-3-methyl-4-[(3R)-2'-[[(2S)-1-methyl-4-[(7R)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155336017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).