4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol

C25H23ClF3N3O2 — CID 166889420

About 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol

4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol (PubChem CID 166889420) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol
• PubChem CID: 166889420
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol
• SMILES: C[C@@H](Nc1nc(Cl)nc2c3c(c(C4=CCC(O)CC4)cc12)OCC3)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C25H23ClF3N3O2/c1-12(15-3-2-4-16(20(15)27)23(28)29)30-24-19-11-18(13-5-7-14(33)8-6-13)22-17(9-10-34-22)21(19)31-25(26)32-24/h2-5,11-12,14,23,33H,6-10H2,1H3,(H,30,31,32)/t12-,14?/m1/s1
• InChIKey: ZRECBMSPLJJXHG-PUODRLBUSA-N
• XLogP: 6.40
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol?

The IUPAC name of 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol (CID 166889420) is 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol.

What is the SMILES notation for 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol?

The canonical SMILES for 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol is C[C@@H](Nc1nc(Cl)nc2c3c(c(C4=CCC(O)CC4)cc12)OCC3)c1cccc(C(F)F)c1F.

What is the InChIKey of 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol?

The InChIKey is ZRECBMSPLJJXHG-PUODRLBUSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c1-12(15-3-2-4-16(20(15)27)23(28)29)30-24-19-11-18(13-5-7-14(33)8-6-13)22-17(9-10-34-22)21(19)31-25(26)32-24/h2-5,11-12,14,23,33H,6-10H2,1H3,(H,30,31,32)/t12-,14?/m1/s1.

What are the key properties of 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol?

4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol has a molecular weight of 489.93 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohex-3-en-1-ol is sourced from PubChem (CID 166889420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).