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

C23H18FN7O — CID 59586459

IUPAC6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESNc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5ccc(F)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C23H18FN7O/c24-16-2-3-18-17(9-16)22(28-12-27-18)31-5-6-32-20-4-1-13(7-15(20)11-31)14-8-19-21(26-10-14)30-23(25)29-19/h1-4,7-10,12H,5-6,11H2,(H3,25,26,29,30)
InChIKeyOTVRRZXEMRVRJW-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.69
Rot. Bonds2

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

6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (PubChem CID 59586459) has the molecular formula C23H18FN7O and a molecular weight of 427.44 g/mol. Its IUPAC name is 6-[4-(6-fluoroquinazolin-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-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
PubChem CID59586459
Molecular FormulaC23H18FN7O
Molecular Weight427.44 g/mol
Exact Mass427.16
IUPAC Name6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
SMILESNc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5ccc(F)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C23H18FN7O/c24-16-2-3-18-17(9-16)22(28-12-27-18)31-5-6-32-20-4-1-13(7-15(20)11-31)14-8-19-21(26-10-14)30-23(25)29-19/h1-4,7-10,12H,5-6,11H2,(H3,25,26,29,30)
InChIKeyOTVRRZXEMRVRJW-UHFFFAOYSA-N
XLogP3.69
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-fluoroquinazolin-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-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (CID 59586459) is 6-[4-(6-fluoroquinazolin-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-fluoroquinazolin-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-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5ccc(F)cc35)CCO4)cc2[nH]1.
What is the InChIKey of 6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
The InChIKey is OTVRRZXEMRVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O/c24-16-2-3-18-17(9-16)22(28-12-27-18)31-5-6-32-20-4-1-13(7-15(20)11-31)14-8-19-21(26-10-14)30-23(25)29-19/h1-4,7-10,12H,5-6,11H2,(H3,25,26,29,30).
What are the key properties of 6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?
6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine has a molecular weight of 427.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-fluoroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 59586459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).