4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile

C28H18Cl2F2N6O3 — CID 172537774

IUPAC4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
SMILESCn1cnc(Cn2c(=O)c3c4c(c(-c5cc(C#N)ccc5Cl)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)CCO4)n1
InChIInChI=1S/C28H18Cl2F2N6O3/c1-36-13-34-23(35-36)12-38-27(39)24-22(37(28(38)40)11-15-7-20(30)25(32)21(31)8-15)9-17(16-4-5-41-26(16)24)18-6-14(10-33)2-3-19(18)29/h2-3,6-9,13H,4-5,11-12H2,1H3
InChIKeyGJYXPWDZQYIBFC-UHFFFAOYSA-N
MW595.39 g/mol
LogP4.45
Rot. Bonds5

About 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile

4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile (PubChem CID 172537774) has the molecular formula C28H18Cl2F2N6O3 and a molecular weight of 595.39 g/mol. Its IUPAC name is 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
PubChem CID172537774
Molecular FormulaC28H18Cl2F2N6O3
Molecular Weight595.39 g/mol
Exact Mass594.08
IUPAC Name4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
SMILESCn1cnc(Cn2c(=O)c3c4c(c(-c5cc(C#N)ccc5Cl)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)CCO4)n1
InChIInChI=1S/C28H18Cl2F2N6O3/c1-36-13-34-23(35-36)12-38-27(39)24-22(37(28(38)40)11-15-7-20(30)25(32)21(31)8-15)9-17(16-4-5-41-26(16)24)18-6-14(10-33)2-3-19(18)29/h2-3,6-9,13H,4-5,11-12H2,1H3
InChIKeyGJYXPWDZQYIBFC-UHFFFAOYSA-N
XLogP4.45
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile (CID 172537774) is 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile is Cn1cnc(Cn2c(=O)c3c4c(c(-c5cc(C#N)ccc5Cl)cc3n(Cc3cc(F)c(F)c(Cl)c3)c2=O)CCO4)n1.
What is the InChIKey of 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?
The InChIKey is GJYXPWDZQYIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F2N6O3/c1-36-13-34-23(35-36)12-38-27(39)24-22(37(28(38)40)11-15-7-20(30)25(32)21(31)8-15)9-17(16-4-5-41-26(16)24)18-6-14(10-33)2-3-19(18)29/h2-3,6-9,13H,4-5,11-12H2,1H3.
What are the key properties of 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?
4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile has a molecular weight of 595.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 172537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).