2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate

C22H22ClN3O4 — CID 86672043

IUPAC2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1cnc2ccc(-c3ccc4c(c3)CN(C(=O)Cl)CCO4)cc21
InChIInChI=1S/C22H22ClN3O4/c1-14(2)12-30-22(28)26-13-24-18-5-3-16(10-19(18)26)15-4-6-20-17(9-15)11-25(21(23)27)7-8-29-20/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyNZKVTUQDPGSOSF-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.90
Rot. Bonds3

About 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate

2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate (PubChem CID 86672043) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate
PubChem CID86672043
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1cnc2ccc(-c3ccc4c(c3)CN(C(=O)Cl)CCO4)cc21
InChIInChI=1S/C22H22ClN3O4/c1-14(2)12-30-22(28)26-13-24-18-5-3-16(10-19(18)26)15-4-6-20-17(9-15)11-25(21(23)27)7-8-29-20/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyNZKVTUQDPGSOSF-UHFFFAOYSA-N
XLogP4.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate
CID 67515133
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
2-methylpropyl 7-(acetyloxymethyl)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 69279278
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
CID 59604877
(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604748
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488
(3-chloro-4-ethoxyphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68773813
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 59604550
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate (CID 86672043) is 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate is CC(C)COC(=O)n1cnc2ccc(-c3ccc4c(c3)CN(C(=O)Cl)CCO4)cc21.
What is the InChIKey of 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate?
The InChIKey is NZKVTUQDPGSOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14(2)12-30-22(28)26-13-24-18-5-3-16(10-19(18)26)15-4-6-20-17(9-15)11-25(21(23)27)7-8-29-20/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3.
What are the key properties of 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate?
2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 86672043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).