3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C20H16BrN5O2 — CID 86693286

IUPAC3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1Cn1cnc3ccccc31)CCOc1ccc(Br)cc1-2
InChIInChI=1S/C20H16BrN5O2/c21-12-5-6-17-13(9-12)20-24-18(19(22)27)16(26(20)7-8-28-17)10-25-11-23-14-3-1-2-4-15(14)25/h1-6,9,11H,7-8,10H2,(H2,22,27)
InChIKeyXWIRIEDACQITEE-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.20
Rot. Bonds3

About 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693286) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693286
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1Cn1cnc3ccccc31)CCOc1ccc(Br)cc1-2
InChIInChI=1S/C20H16BrN5O2/c21-12-5-6-17-13(9-12)20-24-18(19(22)27)16(26(20)7-8-28-17)10-25-11-23-14-3-1-2-4-15(14)25/h1-6,9,11H,7-8,10H2,(H2,22,27)
InChIKeyXWIRIEDACQITEE-UHFFFAOYSA-N
XLogP3.20
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693286) is 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1Cn1cnc3ccccc31)CCOc1ccc(Br)cc1-2.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is XWIRIEDACQITEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c21-12-5-6-17-13(9-12)20-24-18(19(22)27)16(26(20)7-8-28-17)10-25-11-23-14-3-1-2-4-15(14)25/h1-6,9,11H,7-8,10H2,(H2,22,27).
What are the key properties of 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 438.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-10-bromo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).