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

C26H28F3N3O2 — CID 163322192

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

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol (PubChem CID 163322192) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol
• PubChem CID: 163322192
• Molecular Formula: C26H28F3N3O2
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.21
• IUPAC Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCC(O)CC3)c3c(c2n1)CCO3
• InChI: InChI=1S/C26H28F3N3O2/c1-13(17-4-3-5-18(22(17)27)25(28)29)30-26-21-12-20(15-6-8-16(33)9-7-15)24-19(10-11-34-24)23(21)31-14(2)32-26/h3-5,12-13,15-16,25,33H,6-11H2,1-2H3,(H,30,31,32)/t13-,15?,16?/m1/s1
• InChIKey: SHKRNXVJKPJIKE-IUDNXUCKSA-N
• XLogP: 6.14
• 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	471.52
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol (CID 163322192) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCC(O)CC3)c3c(c2n1)CCO3.

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

The InChIKey is SHKRNXVJKPJIKE-IUDNXUCKSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-13(17-4-3-5-18(22(17)27)25(28)29)30-26-21-12-20(15-6-8-16(33)9-7-15)24-19(10-11-34-24)23(21)31-14(2)32-26/h3-5,12-13,15-16,25,33H,6-11H2,1-2H3,(H,30,31,32)/t13-,15?,16?/m1/s1.

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

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol has a molecular weight of 471.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 163322192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).