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

C15H20BrNO2 — CID 53397001

IUPACtert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-4-5-11-9-13(16)7-6-12(11)10-17/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyIYEKKKPZDSSCCE-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.13
Rot. Bonds

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

tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 53397001) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID53397001
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-4-5-11-9-13(16)7-6-12(11)10-17/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyIYEKKKPZDSSCCE-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 53397001) is tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(Br)ccc2C1.
What is the InChIKey of tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is IYEKKKPZDSSCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-4-5-11-9-13(16)7-6-12(11)10-17/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 53397001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).