6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine

C23H17BrClN7O — CID 59586223

IUPAC6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESNc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5cc(Cl)c(Br)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C23H17BrClN7O/c24-16-7-15-18(8-17(16)25)28-11-29-22(15)32-3-4-33-20-2-1-12(5-14(20)10-32)13-6-19-21(27-9-13)31-23(26)30-19/h1-2,5-9,11H,3-4,10H2,(H3,26,27,30,31)
InChIKeyPTZCGTKHAWCTMH-UHFFFAOYSA-N
MW522.79 g/mol
LogP4.97
Rot. Bonds2

About 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine

6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (PubChem CID 59586223) has the molecular formula C23H17BrClN7O and a molecular weight of 522.79 g/mol. Its IUPAC name is 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
PubChem CID59586223
Molecular FormulaC23H17BrClN7O
Molecular Weight522.79 g/mol
Exact Mass521.04
IUPAC Name6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESNc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5cc(Cl)c(Br)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C23H17BrClN7O/c24-16-7-15-18(8-17(16)25)28-11-29-22(15)32-3-4-33-20-2-1-12(5-14(20)10-32)13-6-19-21(27-9-13)31-23(26)30-19/h1-2,5-9,11H,3-4,10H2,(H3,26,27,30,31)
InChIKeyPTZCGTKHAWCTMH-UHFFFAOYSA-N
XLogP4.97
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (CID 59586223) is 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5cc(Cl)c(Br)cc35)CCO4)cc2[nH]1.
What is the InChIKey of 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
The InChIKey is PTZCGTKHAWCTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN7O/c24-16-7-15-18(8-17(16)25)28-11-29-22(15)32-3-4-33-20-2-1-12(5-14(20)10-32)13-6-19-21(27-9-13)31-23(26)30-19/h1-2,5-9,11H,3-4,10H2,(H3,26,27,30,31).
What are the key properties of 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine has a molecular weight of 522.79 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 59586223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).