tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C21H28N4O3 — CID 166248348

IUPACtert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(NCc3cn(C4CC4)cn3)ccc2C1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-8-9-27-19-10-16(5-4-15(19)12-24)22-11-17-13-25(14-23-17)18-6-7-18/h4-5,10,13-14,18,22H,6-9,11-12H2,1-3H3
InChIKeyWDMQHLFHKQRMNK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 166248348) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID166248348
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(NCc3cn(C4CC4)cn3)ccc2C1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-8-9-27-19-10-16(5-4-15(19)12-24)22-11-17-13-25(14-23-17)18-6-7-18/h4-5,10,13-14,18,22H,6-9,11-12H2,1-3H3
InChIKeyWDMQHLFHKQRMNK-UHFFFAOYSA-N
XLogP3.96
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 7-(thiadiazol-4-ylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126799759
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-[(E)-3-oxoprop-1-enyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 88950584
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
CID 122440466
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 5-(5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine-10-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172566428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 166248348) is tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2cc(NCc3cn(C4CC4)cn3)ccc2C1.
What is the InChIKey of tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is WDMQHLFHKQRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)28-20(26)24-8-9-27-19-10-16(5-4-15(19)12-24)22-11-17-13-25(14-23-17)18-6-7-18/h4-5,10,13-14,18,22H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 166248348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).