2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

C27H24FN3O3S — CID 59489613

About 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (PubChem CID 59489613) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
• PubChem CID: 59489613
• Molecular Formula: C27H24FN3O3S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1
• InChI: InChI=1S/C27H24FN3O3S/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)/t24-/m1/s1
• InChIKey: PBSHGWDQWWIKFD-XMMPIXPASA-N
• XLogP: 5.23
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?

The IUPAC name of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (CID 59489613) is 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.

What is the SMILES notation for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?

The canonical SMILES for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)cc1.

What is the InChIKey of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?

The InChIKey is PBSHGWDQWWIKFD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27/h2-13,17,24H,14-16H2,1H3,(H,29,30,31)/t24-/m1/s1.

What are the key properties of 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?

2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate has a molecular weight of 489.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 59489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).