7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one

C24H25Cl2FN6O2 — CID 178029036

IUPAC7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(C3CNCCN3)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN6O2/c1-12-22-13(6-14(25)7-16(22)26)2-5-33(12)21(34)11-30-19-9-18-15(8-17(19)27)24(35)32-23(31-18)20-10-28-3-4-29-20/h6-9,12,20,28-30H,2-5,10-11H2,1H3,(H,31,32,35)
InChIKeyVCBHVFWZKFRQCL-UHFFFAOYSA-N
MW519.41 g/mol
LogP3.16
Rot. Bonds4

About 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one (PubChem CID 178029036) has the molecular formula C24H25Cl2FN6O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one
PubChem CID178029036
Molecular FormulaC24H25Cl2FN6O2
Molecular Weight519.41 g/mol
Exact Mass518.14
IUPAC Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(C3CNCCN3)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H25Cl2FN6O2/c1-12-22-13(6-14(25)7-16(22)26)2-5-33(12)21(34)11-30-19-9-18-15(8-17(19)27)24(35)32-23(31-18)20-10-28-3-4-29-20/h6-9,12,20,28-30H,2-5,10-11H2,1H3,(H,31,32,35)
InChIKeyVCBHVFWZKFRQCL-UHFFFAOYSA-N
XLogP3.16
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one 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 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one?
The IUPAC name of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one (CID 178029036) is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one?
The canonical SMILES for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(C3CNCCN3)[nH]c(=O)c2cc1F.
What is the InChIKey of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one?
The InChIKey is VCBHVFWZKFRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN6O2/c1-12-22-13(6-14(25)7-16(22)26)2-5-33(12)21(34)11-30-19-9-18-15(8-17(19)27)24(35)32-23(31-18)20-10-28-3-4-29-20/h6-9,12,20,28-30H,2-5,10-11H2,1H3,(H,31,32,35).
What are the key properties of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one?
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one has a molecular weight of 519.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-piperazin-2-yl-3H-quinazolin-4-one is sourced from PubChem (CID 178029036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).