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

C26H28Cl2FN5O2 — CID 178029601

IUPAC7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CC3CCCNC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H28Cl2FN5O2/c1-14-25-16(8-17(27)9-19(25)28)4-6-34(14)24(35)13-31-22-11-21-18(10-20(22)29)26(36)33-23(32-21)7-15-3-2-5-30-12-15/h8-11,14-15,30-31H,2-7,12-13H2,1H3,(H,32,33,36)
InChIKeyVFMNXURNTORQEP-UHFFFAOYSA-N
MW532.45 g/mol
LogP4.47
Rot. Bonds5

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

7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one (PubChem CID 178029601) has the molecular formula C26H28Cl2FN5O2 and a molecular weight of 532.45 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-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-3H-quinazolin-4-one
PubChem CID178029601
Molecular FormulaC26H28Cl2FN5O2
Molecular Weight532.45 g/mol
Exact Mass531.16
IUPAC Name7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CC3CCCNC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H28Cl2FN5O2/c1-14-25-16(8-17(27)9-19(25)28)4-6-34(14)24(35)13-31-22-11-21-18(10-20(22)29)26(36)33-23(32-21)7-15-3-2-5-30-12-15/h8-11,14-15,30-31H,2-7,12-13H2,1H3,(H,32,33,36)
InChIKeyVFMNXURNTORQEP-UHFFFAOYSA-N
XLogP4.47
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-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]-6-fluoro-2-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-3H-quinazolin-4-one (CID 178029601) is 7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CC3CCCNC3)[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-(piperidin-3-ylmethyl)-3H-quinazolin-4-one?
The InChIKey is VFMNXURNTORQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2/c1-14-25-16(8-17(27)9-19(25)28)4-6-34(14)24(35)13-31-22-11-21-18(10-20(22)29)26(36)33-23(32-21)7-15-3-2-5-30-12-15/h8-11,14-15,30-31H,2-7,12-13H2,1H3,(H,32,33,36).
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-(piperidin-3-ylmethyl)-3H-quinazolin-4-one?
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one has a molecular weight of 532.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 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]-6-fluoro-2-(piperidin-3-ylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178029601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).