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

C25H20N4O — CID 59586649

IUPAC7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(N3CCOc4ccc(-c5ccc6nc[nH]c6c5)cc4C3)ccnc2c1
InChIInChI=1S/C25H20N4O/c1-2-4-21-20(3-1)24(9-10-26-21)29-11-12-30-25-8-6-17(13-19(25)15-29)18-5-7-22-23(14-18)28-16-27-22/h1-10,13-14,16H,11-12,15H2,(H,27,28)
InChIKeyFSWHLRAHLZLJDP-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.18
Rot. Bonds2

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

7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586649) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586649
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(N3CCOc4ccc(-c5ccc6nc[nH]c6c5)cc4C3)ccnc2c1
InChIInChI=1S/C25H20N4O/c1-2-4-21-20(3-1)24(9-10-26-21)29-11-12-30-25-8-6-17(13-19(25)15-29)18-5-7-22-23(14-18)28-16-27-22/h1-10,13-14,16H,11-12,15H2,(H,27,28)
InChIKeyFSWHLRAHLZLJDP-UHFFFAOYSA-N
XLogP5.18
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586649) is 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(N3CCOc4ccc(-c5ccc6nc[nH]c6c5)cc4C3)ccnc2c1.
What is the InChIKey of 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FSWHLRAHLZLJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-2-4-21-20(3-1)24(9-10-26-21)29-11-12-30-25-8-6-17(13-19(25)15-29)18-5-7-22-23(14-18)28-16-27-22/h1-10,13-14,16H,11-12,15H2,(H,27,28).
What are the key properties of 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 392.46 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3H-benzimidazol-5-yl)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).