6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C18H16BrN3OS — CID 167880400

IUPAC6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCSc1ccc2ncnc(N3CCOc4cccc(Br)c4C3)c2c1
InChIInChI=1S/C18H16BrN3OS/c1-24-12-5-6-16-13(9-12)18(21-11-20-16)22-7-8-23-17-4-2-3-15(19)14(17)10-22/h2-6,9,11H,7-8,10H2,1H3
InChIKeyBCULKSMCAKKRIH-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.51
Rot. Bonds2

About 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 167880400) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID167880400
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCSc1ccc2ncnc(N3CCOc4cccc(Br)c4C3)c2c1
InChIInChI=1S/C18H16BrN3OS/c1-24-12-5-6-16-13(9-12)18(21-11-20-16)22-7-8-23-17-4-2-3-15(19)14(17)10-22/h2-6,9,11H,7-8,10H2,1H3
InChIKeyBCULKSMCAKKRIH-UHFFFAOYSA-N
XLogP4.51
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 167880400) is 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CSc1ccc2ncnc(N3CCOc4cccc(Br)c4C3)c2c1.
What is the InChIKey of 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BCULKSMCAKKRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-24-12-5-6-16-13(9-12)18(21-11-20-16)22-7-8-23-17-4-2-3-15(19)14(17)10-22/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 402.32 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 167880400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).