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

C26H29Cl2FN6O2 — CID 178029050

IUPAC2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H29Cl2FN6O2/c1-15-25-16(9-17(27)10-19(25)28)3-7-35(15)24(36)13-31-22-12-21-18(11-20(22)29)26(37)33-23(32-21)14-34-6-2-4-30-5-8-34/h9-12,15,30-31H,2-8,13-14H2,1H3,(H,32,33,37)
InChIKeyQAJKOXDDDAAGRT-UHFFFAOYSA-N
MW547.46 g/mol
LogP3.72
Rot. Bonds5

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

2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (PubChem CID 178029050) has the molecular formula C26H29Cl2FN6O2 and a molecular weight of 547.46 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
PubChem CID178029050
Molecular FormulaC26H29Cl2FN6O2
Molecular Weight547.46 g/mol
Exact Mass546.17
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCCNCC3)[nH]c(=O)c2cc1F
InChIInChI=1S/C26H29Cl2FN6O2/c1-15-25-16(9-17(27)10-19(25)28)3-7-35(15)24(36)13-31-22-12-21-18(11-20(22)29)26(37)33-23(32-21)14-34-6-2-4-30-5-8-34/h9-12,15,30-31H,2-8,13-14H2,1H3,(H,32,33,37)
InChIKeyQAJKOXDDDAAGRT-UHFFFAOYSA-N
XLogP3.72
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one (CID 178029050) is 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)CNc1cc2nc(CN3CCCNCC3)[nH]c(=O)c2cc1F.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
The InChIKey is QAJKOXDDDAAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN6O2/c1-15-25-16(9-17(27)10-19(25)28)3-7-35(15)24(36)13-31-22-12-21-18(11-20(22)29)26(37)33-23(32-21)14-34-6-2-4-30-5-8-34/h9-12,15,30-31H,2-8,13-14H2,1H3,(H,32,33,37).
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one?
2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one has a molecular weight of 547.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 178029050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).