4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C25H20FN5O — CID 59586612

IUPAC4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C25H20FN5O/c1-15-29-21-6-2-17(11-23(21)30-15)16-3-7-24-18(10-16)13-31(8-9-32-24)25-20-5-4-19(26)12-22(20)27-14-28-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,29,30)
InChIKeyDJJJICQIFFAUFC-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.02
Rot. Bonds2

About 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586612) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586612
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C25H20FN5O/c1-15-29-21-6-2-17(11-23(21)30-15)16-3-7-24-18(10-16)13-31(8-9-32-24)25-20-5-4-19(26)12-22(20)27-14-28-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,29,30)
InChIKeyDJJJICQIFFAUFC-UHFFFAOYSA-N
XLogP5.02
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586612) is 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncnc5cc(F)ccc35)CCO4)cc2[nH]1.
What is the InChIKey of 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DJJJICQIFFAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-15-29-21-6-2-17(11-23(21)30-15)16-3-7-24-18(10-16)13-31(8-9-32-24)25-20-5-4-19(26)12-22(20)27-14-28-25/h2-7,10-12,14H,8-9,13H2,1H3,(H,29,30).
What are the key properties of 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 425.47 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).