1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol

C32H35FN4O3 — CID 168942589

About 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol

1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol (PubChem CID 168942589) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol.

Molecular Properties

• Compound Name: 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol
• PubChem CID: 168942589
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol
• SMILES: C=Cc1cc2c(N3CCCC(O)CC3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1cc(O)cc2ccccc12
• InChI: InChI=1S/C32H35FN4O3/c1-3-20-17-27-30(29(33)28(20)26-18-24(39)16-21-8-4-5-11-25(21)26)34-32(40-19-22-9-6-13-36(22)2)35-31(27)37-14-7-10-23(38)12-15-37/h3-5,8,11,16-18,22-23,38-39H,1,6-7,9-10,12-15,19H2,2H3/t22-,23?/m0/s1
• InChIKey: KPGYOYMHKCVCBB-NQCNTLBGSA-N
• XLogP: 5.76
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol?

The IUPAC name of 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol (CID 168942589) is 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol.

What is the SMILES notation for 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol?

The canonical SMILES for 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol is C=Cc1cc2c(N3CCCC(O)CC3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1cc(O)cc2ccccc12.

What is the InChIKey of 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol?

The InChIKey is KPGYOYMHKCVCBB-NQCNTLBGSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-3-20-17-27-30(29(33)28(20)26-18-24(39)16-21-8-4-5-11-25(21)26)34-32(40-19-22-9-6-13-36(22)2)35-31(27)37-14-7-10-23(38)12-15-37/h3-5,8,11,16-18,22-23,38-39H,1,6-7,9-10,12-15,19H2,2H3/t22-,23?/m0/s1.

What are the key properties of 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol?

1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol has a molecular weight of 542.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol is sourced from PubChem (CID 168942589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).