9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione

C24H17ClFN3O3 — CID 168908262

IUPAC9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione
SMILESCOc1ccc(CN2C(=O)c3ccc4cnc(=O)[nH]c4c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C24H17ClFN3O3/c1-32-16-6-2-13(3-7-16)12-29-22(18-10-15(26)5-9-19(18)25)20-17(23(29)30)8-4-14-11-27-24(31)28-21(14)20/h2-11,22H,12H2,1H3,(H,27,28,31)
InChIKeyFXMCRCVPWBAISS-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.47
Rot. Bonds4

About 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione

9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione (PubChem CID 168908262) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione.

Molecular Properties

Compound Name9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione
PubChem CID168908262
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC Name9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione
SMILESCOc1ccc(CN2C(=O)c3ccc4cnc(=O)[nH]c4c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C24H17ClFN3O3/c1-32-16-6-2-13(3-7-16)12-29-22(18-10-15(26)5-9-19(18)25)20-17(23(29)30)8-4-14-11-27-24(31)28-21(14)20/h2-11,22H,12H2,1H3,(H,27,28,31)
InChIKeyFXMCRCVPWBAISS-UHFFFAOYSA-N
XLogP4.47
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 171545159
4-chloro-5-(2-chloro-5-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 175905127
6-bromo-7-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-3,7-dihydropyrrolo[3,4-h][1,2,3]benzotriazine-4,9-dione
CID 176899978
6-bromo-3-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1-(oxomethylidene)-3H-isoindole-4-carboxylic acid
CID 176518615
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
N-[3-(2-chloro-5-fluorophenyl)-9-fluoro-2-[(4-methoxyphenyl)methyl]-6-(methylamino)-1-oxo-3H-pyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545149
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754
3-(4-chlorophenyl)-4-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 177210252
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858654
N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750441

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione?
The IUPAC name of 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione (CID 168908262) is 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione.
What is the SMILES notation for 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione?
The canonical SMILES for 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione is COc1ccc(CN2C(=O)c3ccc4cnc(=O)[nH]c4c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione?
The InChIKey is FXMCRCVPWBAISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c1-32-16-6-2-13(3-7-16)12-29-22(18-10-15(26)5-9-19(18)25)20-17(23(29)30)8-4-14-11-27-24(31)28-21(14)20/h2-11,22H,12H2,1H3,(H,27,28,31).
What are the key properties of 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione?
9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione has a molecular weight of 449.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-5-fluorophenyl)-8-[(4-methoxyphenyl)methyl]-1,9-dihydropyrrolo[3,4-h]quinazoline-2,7-dione is sourced from PubChem (CID 168908262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).