1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone

C28H30F4N4O3 — CID 166889588

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

1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone (PubChem CID 166889588) has the molecular formula C28H30F4N4O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone.

Molecular Properties

• Compound Name: 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
• PubChem CID: 166889588
• Molecular Formula: C28H30F4N4O3
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.23
• IUPAC Name: 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc([C@]3(O)CCN(C(=O)CF)[C@H](C)C3)c3c(c2n1)CCO3
• InChI: InChI=1S/C28H30F4N4O3/c1-14-12-28(38,8-9-36(14)22(37)13-29)21-11-20-24(19-7-10-39-25(19)21)34-16(3)35-27(20)33-15(2)17-5-4-6-18(23(17)30)26(31)32/h4-6,11,14-15,26,38H,7-10,12-13H2,1-3H3,(H,33,34,35)/t14-,15-,28+/m1/s1
• InChIKey: NYUYWMOPLWTXHH-TXUMCGTDSA-N
• XLogP: 5.29
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone (CID 166889588) is 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone.

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

The canonical SMILES for 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc([C@]3(O)CCN(C(=O)CF)[C@H](C)C3)c3c(c2n1)CCO3.

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

The InChIKey is NYUYWMOPLWTXHH-TXUMCGTDSA-N. The full InChI is InChI=1S/C28H30F4N4O3/c1-14-12-28(38,8-9-36(14)22(37)13-29)21-11-20-24(19-7-10-39-25(19)21)34-16(3)35-27(20)33-15(2)17-5-4-6-18(23(17)30)26(31)32/h4-6,11,14-15,26,38H,7-10,12-13H2,1-3H3,(H,33,34,35)/t14-,15-,28+/m1/s1.

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

1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone has a molecular weight of 546.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxy-2-methylpiperidin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 166889588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).