(8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one

C32H33F3N4O4 — CID 175812962

About (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one

(8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (PubChem CID 175812962) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.

Molecular Properties

• Compound Name: (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
• PubChem CID: 175812962
• Molecular Formula: C32H33F3N4O4
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.25
• IUPAC Name: (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
• SMILES: CO[C@@]1(C)C(=O)N(C)c2cc3c(N(c4ccccc4)[C@H](C)c4cccc(C(F)(F)[C@](C)(O)CO)c4F)nc(C)nc3cc21
• InChI: InChI=1S/C32H33F3N4O4/c1-18(21-13-10-14-23(27(21)33)32(34,35)30(3,42)17-40)39(20-11-8-7-9-12-20)28-22-15-26-24(16-25(22)36-19(2)37-28)31(4,43-6)29(41)38(26)5/h7-16,18,40,42H,17H2,1-6H3/t18-,30-,31-/m1/s1
• InChIKey: SEFJDIBPZSZCEK-CPQKEUFOSA-N
• XLogP: 5.65
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?

The IUPAC name of (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (CID 175812962) is (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.

What is the SMILES notation for (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?

The canonical SMILES for (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is CO[C@@]1(C)C(=O)N(C)c2cc3c(N(c4ccccc4)[C@H](C)c4cccc(C(F)(F)[C@](C)(O)CO)c4F)nc(C)nc3cc21.

What is the InChIKey of (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?

The InChIKey is SEFJDIBPZSZCEK-CPQKEUFOSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-18(21-13-10-14-23(27(21)33)32(34,35)30(3,42)17-40)39(20-11-8-7-9-12-20)28-22-15-26-24(16-25(22)36-19(2)37-28)31(4,43-6)29(41)38(26)5/h7-16,18,40,42H,17H2,1-6H3/t18-,30-,31-/m1/s1.

What are the key properties of (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?

(8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one has a molecular weight of 594.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-4-(N-[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]anilino)-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is sourced from PubChem (CID 175812962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).