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

C25H27F3N4O3 — CID 156548116

IUPAC(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)[C@@](C)(O)C(=O)N3C
InChIInChI=1S/C25H27F3N4O3/c1-12(14-8-7-9-16(20(14)26)25(27,28)23(3,4)34)29-21-15-10-19-17(11-18(15)30-13(2)31-21)24(5,35)22(33)32(19)6/h7-12,34-35H,1-6H3,(H,29,30,31)/t12-,24-/m1/s1
InChIKeyFASKOMOUNTYNHK-OIRASMEMSA-N
MW488.51 g/mol
LogP4.30
Rot. Bonds5

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

(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (PubChem CID 156548116) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.

Molecular Properties

Compound Name(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
PubChem CID156548116
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)[C@@](C)(O)C(=O)N3C
InChIInChI=1S/C25H27F3N4O3/c1-12(14-8-7-9-16(20(14)26)25(27,28)23(3,4)34)29-21-15-10-19-17(11-18(15)30-13(2)31-21)24(5,35)22(33)32(19)6/h7-12,34-35H,1-6H3,(H,29,30,31)/t12-,24-/m1/s1
InChIKeyFASKOMOUNTYNHK-OIRASMEMSA-N
XLogP4.30
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
CID 156537206
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2,6,9,9-tetramethyl-8H-pyrido[2,3-g]quinazolin-7-one
CID 156537604
(8S)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-(2-methoxyethyl)-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548157
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
ethyl 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-2,6,8-trimethyl-7-oxopyrrolo[3,2-g]quinazoline-6-carboxylate
CID 156547656
(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
(8R)-4-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175813215
4-[[(1R)-1-[3-[(2R)-3-(dimethylamino)-1,1-difluoro-2-hydroxy-2-methylpropyl]-2-fluorophenyl]ethyl]amino]-8-methoxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one
CID 175843694
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852
4-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548432
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257

Frequently Asked Questions

What is the IUPAC name of (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The IUPAC name of (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one (CID 156548116) is (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one.
What is the SMILES notation for (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The canonical SMILES for (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)[C@@](C)(O)C(=O)N3C.
What is the InChIKey of (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
The InChIKey is FASKOMOUNTYNHK-OIRASMEMSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-12(14-8-7-9-16(20(14)26)25(27,28)23(3,4)34)29-21-15-10-19-17(11-18(15)30-13(2)31-21)24(5,35)22(33)32(19)6/h7-12,34-35H,1-6H3,(H,29,30,31)/t12-,24-/m1/s1.
What are the key properties of (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one?
(8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one has a molecular weight of 488.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-8-hydroxy-2,6,8-trimethylpyrrolo[2,3-g]quinazolin-7-one is sourced from PubChem (CID 156548116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).