1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C35H37F2N5O2 — CID 171611904

About 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171611904) has the molecular formula C35H37F2N5O2 and a molecular weight of 597.71 g/mol. Its IUPAC name is 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171611904
• Molecular Formula: C35H37F2N5O2
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.29
• IUPAC Name: 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(C)c45)ccc23)[C@H](C)C1
• InChI: InChI=1S/C35H37F2N5O2/c1-4-29(43)40-16-17-42(23(3)19-40)33-28-13-12-27(26-11-6-10-24-9-5-8-22(2)30(24)26)31(37)32(28)38-34(39-33)44-21-35-14-7-15-41(35)20-25(36)18-35/h4-6,8-13,23,25H,1,7,14-21H2,2-3H3/t23-,25-,35+/m1/s1
• InChIKey: GLFSBWCJIQYTDP-UMUYATIVSA-N
• XLogP: 6.08
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171611904) is 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(C)c45)ccc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GLFSBWCJIQYTDP-UMUYATIVSA-N. The full InChI is InChI=1S/C35H37F2N5O2/c1-4-29(43)40-16-17-42(23(3)19-40)33-28-13-12-27(26-11-6-10-24-9-5-8-22(2)30(24)26)31(37)32(28)38-34(39-33)44-21-35-14-7-15-41(35)20-25(36)18-35/h4-6,8-13,23,25H,1,7,14-21H2,2-3H3/t23-,25-,35+/m1/s1.

What are the key properties of 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 597.71 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171611904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).