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

C26H29F3N4O4 — CID 175813141

IUPAC(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCO[C@@]1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)[C@](C)(O)CO)c4F)nc(C)nc3cc21
InChIInChI=1S/C26H29F3N4O4/c1-13(15-8-7-9-17(21(15)27)26(28,29)24(3,36)12-34)30-22-16-10-20-18(11-19(16)31-14(2)32-22)25(4,37-6)23(35)33(20)5/h7-11,13,34,36H,12H2,1-6H3,(H,30,31,32)/t13-,24-,25-/m1/s1
InChIKeyJPMNAYJGXWEQJL-ZTSHRCRKSA-N
MW518.54 g/mol
LogP3.92
Rot. Bonds7

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

(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (PubChem CID 175813141) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.

Molecular Properties

Compound Name(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
PubChem CID175813141
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCO[C@@]1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)[C@](C)(O)CO)c4F)nc(C)nc3cc21
InChIInChI=1S/C26H29F3N4O4/c1-13(15-8-7-9-17(21(15)27)26(28,29)24(3,36)12-34)30-22-16-10-20-18(11-19(16)31-14(2)32-22)25(4,37-6)23(35)33(20)5/h7-11,13,34,36H,12H2,1-6H3,(H,30,31,32)/t13-,24-,25-/m1/s1
InChIKeyJPMNAYJGXWEQJL-ZTSHRCRKSA-N
XLogP3.92
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The IUPAC name of (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (CID 175813141) is (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.
What is the SMILES notation for (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The canonical SMILES for (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is CO[C@@]1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)[C@](C)(O)CO)c4F)nc(C)nc3cc21.
What is the InChIKey of (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The InChIKey is JPMNAYJGXWEQJL-ZTSHRCRKSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-13(15-8-7-9-17(21(15)27)26(28,29)24(3,36)12-34)30-22-16-10-20-18(11-19(16)31-14(2)32-22)25(4,37-6)23(35)33(20)5/h7-11,13,34,36H,12H2,1-6H3,(H,30,31,32)/t13-,24-,25-/m1/s1.
What are the key properties of (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
(8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one has a molecular weight of 518.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-[[(1R)-1-[3-[(2R)-1,1-difluoro-2,3-dihydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is sourced from PubChem (CID 175813141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).