methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate

C16H20BrNO3 — CID 22328931

IUPACmethyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCOCCCN1CCC(C(=O)OC)=Cc2cc(Br)ccc21
InChIInChI=1S/C16H20BrNO3/c1-20-9-3-7-18-8-6-12(16(19)21-2)10-13-11-14(17)4-5-15(13)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyYQACNHRLLDODBK-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.25
Rot. Bonds5

About methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate

methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22328931) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22328931
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namemethyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCOCCCN1CCC(C(=O)OC)=Cc2cc(Br)ccc21
InChIInChI=1S/C16H20BrNO3/c1-20-9-3-7-18-8-6-12(16(19)21-2)10-13-11-14(17)4-5-15(13)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyYQACNHRLLDODBK-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-methyl-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 18472263
2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid
CID 87294595
methyl 7-bromo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 22990005
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329267
methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate
CID 23091726
methyl 1-(2-amino-5-bromophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 68641458
4-(4-bromo-2-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105383
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60538172
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22328931) is methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate is COCCCN1CCC(C(=O)OC)=Cc2cc(Br)ccc21.
What is the InChIKey of methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is YQACNHRLLDODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-20-9-3-7-18-8-6-12(16(19)21-2)10-13-11-14(17)4-5-15(13)18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-(3-methoxypropyl)-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22328931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).