4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one

C24H24F3IN4O — CID 156548227

IUPAC4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
SMILESCc1nc(NC(C)(I)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)N(C)C(=O)C3(C)C
InChIInChI=1S/C24H24F3IN4O/c1-12-15(8-7-9-16(12)24(25,26)27)23(5,28)31-20-14-10-17-19(11-18(14)29-13(2)30-20)32(6)21(33)22(17,3)4/h7-11H,1-6H3,(H,29,30,31)
InChIKeyZLVPJERGAWBPAY-UHFFFAOYSA-N
MW568.38 g/mol
LogP6.24
Rot. Bonds3

About 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one

4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one (PubChem CID 156548227) has the molecular formula C24H24F3IN4O and a molecular weight of 568.38 g/mol. Its IUPAC name is 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one.

Molecular Properties

Compound Name4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
PubChem CID156548227
Molecular FormulaC24H24F3IN4O
Molecular Weight568.38 g/mol
Exact Mass568.09
IUPAC Name4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one
SMILESCc1nc(NC(C)(I)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)N(C)C(=O)C3(C)C
InChIInChI=1S/C24H24F3IN4O/c1-12-15(8-7-9-16(12)24(25,26)27)23(5,28)31-20-14-10-17-19(11-18(14)29-13(2)30-20)32(6)21(33)22(17,3)4/h7-11H,1-6H3,(H,29,30,31)
InChIKeyZLVPJERGAWBPAY-UHFFFAOYSA-N
XLogP6.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one with MolForge

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

Launch Full Analysis

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-[[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]amino]-2,6,8,8-tetramethylpyrrolo[2,3-g]quinazolin-7-one
CID 156548432
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
(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
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
7-fluoro-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166217
(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
(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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one?
The IUPAC name of 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one (CID 156548227) is 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one.
What is the SMILES notation for 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one?
The canonical SMILES for 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one is Cc1nc(NC(C)(I)c2cccc(C(F)(F)F)c2C)c2cc3c(cc2n1)N(C)C(=O)C3(C)C.
What is the InChIKey of 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one?
The InChIKey is ZLVPJERGAWBPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3IN4O/c1-12-15(8-7-9-16(12)24(25,26)27)23(5,28)31-20-14-10-17-19(11-18(14)29-13(2)30-20)32(6)21(33)22(17,3)4/h7-11H,1-6H3,(H,29,30,31).
What are the key properties of 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one?
4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one has a molecular weight of 568.38 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-iodo-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,6,6,8-tetramethylpyrrolo[3,2-g]quinazolin-7-one is sourced from PubChem (CID 156548227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).