6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline

C20H21BrN4O2S — CID 22031431

IUPAC6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
SMILESCS(=O)(=O)c1cccc(N2CCCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C20H21BrN4O2S/c1-28(26,27)17-5-2-4-16(13-17)24-8-3-9-25(11-10-24)20-18-12-15(21)6-7-19(18)22-14-23-20/h2,4-7,12-14H,3,8-11H2,1H3
InChIKeyHYOKQMQHJLXXHU-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.51
Rot. Bonds3

About 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline

6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline (PubChem CID 22031431) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline.

Molecular Properties

Compound Name6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
PubChem CID22031431
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
SMILESCS(=O)(=O)c1cccc(N2CCCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C20H21BrN4O2S/c1-28(26,27)17-5-2-4-16(13-17)24-8-3-9-25(11-10-24)20-18-12-15(21)6-7-19(18)22-14-23-20/h2,4-7,12-14H,3,8-11H2,1H3
InChIKeyHYOKQMQHJLXXHU-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline?
The IUPAC name of 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline (CID 22031431) is 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline.
What is the SMILES notation for 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline?
The canonical SMILES for 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline is CS(=O)(=O)c1cccc(N2CCCN(c3ncnc4ccc(Br)cc34)CC2)c1.
What is the InChIKey of 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline?
The InChIKey is HYOKQMQHJLXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-28(26,27)17-5-2-4-16(13-17)24-8-3-9-25(11-10-24)20-18-12-15(21)6-7-19(18)22-14-23-20/h2,4-7,12-14H,3,8-11H2,1H3.
What are the key properties of 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline?
6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline has a molecular weight of 461.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline is sourced from PubChem (CID 22031431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).