8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione

C30H25FN4O4 — CID 176904439

IUPAC8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione
SMILESCc1cc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n2c1-c1cccc(-n2c(=O)[nH]c3c(F)cccc3c2=O)c1C
InChIInChI=1S/C30H25FN4O4/c1-15-13-24-27(36)32-21-14-17(30(3,4)39)11-12-23(21)34(24)26(15)18-7-6-10-22(16(18)2)35-28(37)19-8-5-9-20(31)25(19)33-29(35)38/h5-14,39H,1-4H3,(H,32,36)(H,33,38)
InChIKeyMMMZHVOTQDSTDH-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.42
Rot. Bonds3

About 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione

8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione (PubChem CID 176904439) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione
PubChem CID176904439
Molecular FormulaC30H25FN4O4
Molecular Weight524.55 g/mol
Exact Mass524.19
IUPAC Name8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione
SMILESCc1cc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n2c1-c1cccc(-n2c(=O)[nH]c3c(F)cccc3c2=O)c1C
InChIInChI=1S/C30H25FN4O4/c1-15-13-24-27(36)32-21-14-17(30(3,4)39)11-12-23(21)34(24)26(15)18-7-6-10-22(16(18)2)35-28(37)19-8-5-9-20(31)25(19)33-29(35)38/h5-14,39H,1-4H3,(H,32,36)(H,33,38)
InChIKeyMMMZHVOTQDSTDH-UHFFFAOYSA-N
XLogP4.42
TPSA112.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione (CID 176904439) is 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione is Cc1cc2c(=O)[nH]c3cc(C(C)(C)O)ccc3n2c1-c1cccc(-n2c(=O)[nH]c3c(F)cccc3c2=O)c1C.
What is the InChIKey of 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione?
The InChIKey is MMMZHVOTQDSTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-15-13-24-27(36)32-21-14-17(30(3,4)39)11-12-23(21)34(24)26(15)18-7-6-10-22(16(18)2)35-28(37)19-8-5-9-20(31)25(19)33-29(35)38/h5-14,39H,1-4H3,(H,32,36)(H,33,38).
What are the key properties of 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione?
8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione has a molecular weight of 524.55 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 176904439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).