7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C19H21N3O — CID 173110812

IUPAC7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC(C)c1nc2ccc(-c3ccc4c(c3)CNCCO4)cc2[nH]1
InChIInChI=1S/C19H21N3O/c1-12(2)19-21-16-5-3-14(10-17(16)22-19)13-4-6-18-15(9-13)11-20-7-8-23-18/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyWVIFOGNDMRCOFX-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.84
Rot. Bonds2

About 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 173110812) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID173110812
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCC(C)c1nc2ccc(-c3ccc4c(c3)CNCCO4)cc2[nH]1
InChIInChI=1S/C19H21N3O/c1-12(2)19-21-16-5-3-14(10-17(16)22-19)13-4-6-18-15(9-13)11-20-7-8-23-18/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,21,22)
InChIKeyWVIFOGNDMRCOFX-UHFFFAOYSA-N
XLogP3.84
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine 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 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 173110812) is 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is CC(C)c1nc2ccc(-c3ccc4c(c3)CNCCO4)cc2[nH]1.
What is the InChIKey of 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is WVIFOGNDMRCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-12(2)19-21-16-5-3-14(10-17(16)22-19)13-4-6-18-15(9-13)11-20-7-8-23-18/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,21,22).
What are the key properties of 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 307.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 173110812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).