tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H20N2O3 — CID 169354113

IUPACtert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N=C=O)cc2CC1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-6-12-4-5-14(17-11-19)10-13(12)7-9-18/h4-5,10H,6-9H2,1-3H3
InChIKeyYZIHVEBLCZZNQF-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 169354113) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID169354113
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N=C=O)cc2CC1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-6-12-4-5-14(17-11-19)10-13(12)7-9-18/h4-5,10H,6-9H2,1-3H3
InChIKeyYZIHVEBLCZZNQF-UHFFFAOYSA-N
XLogP2.99
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168603963
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 169354113) is tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(N=C=O)cc2CC1.
What is the InChIKey of tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is YZIHVEBLCZZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-6-12-4-5-14(17-11-19)10-13(12)7-9-18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 169354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).