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

C23H24Cl2FN5O2 — CID 178029044

IUPAC7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN(C)C)[nH]c(=O)c2cc1F
InChIInChI=1S/C23H24Cl2FN5O2/c1-12-22-13(6-14(24)7-16(22)25)4-5-31(12)21(32)10-27-19-9-18-15(8-17(19)26)23(33)29-20(28-18)11-30(2)3/h6-9,12,27H,4-5,10-11H2,1-3H3,(H,28,29,33)
InChIKeyLPOCEVCVWSXPRT-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.99
Rot. Bonds5

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

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one (PubChem CID 178029044) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one
PubChem CID178029044
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN(C)C)[nH]c(=O)c2cc1F
InChIInChI=1S/C23H24Cl2FN5O2/c1-12-22-13(6-14(24)7-16(22)25)4-5-31(12)21(32)10-27-19-9-18-15(8-17(19)26)23(33)29-20(28-18)11-30(2)3/h6-9,12,27H,4-5,10-11H2,1-3H3,(H,28,29,33)
InChIKeyLPOCEVCVWSXPRT-UHFFFAOYSA-N
XLogP3.99
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]-2-[(dimethylamino)methyl]-6-fluoro-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]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one (CID 178029044) is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-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]-2-[(dimethylamino)methyl]-6-fluoro-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]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN(C)C)[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]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is LPOCEVCVWSXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-12-22-13(6-14(24)7-16(22)25)4-5-31(12)21(32)10-27-19-9-18-15(8-17(19)26)23(33)29-20(28-18)11-30(2)3/h6-9,12,27H,4-5,10-11H2,1-3H3,(H,28,29,33).
What are the key properties of 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one?
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 492.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-[(dimethylamino)methyl]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 178029044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).