4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide

C17H18BrN2O+ — CID 117071799

IUPAC4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)/p+1
InChIKeyYMOUEQZHQYODQT-UHFFFAOYSA-O
MW346.25 g/mol
LogP2.36
Rot. Bonds2

About 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide

4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide (PubChem CID 117071799) has the molecular formula C17H18BrN2O+ and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
PubChem CID117071799
Molecular FormulaC17H18BrN2O+
Molecular Weight346.25 g/mol
Exact Mass345.06
IUPAC Name4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)/p+1
InChIKeyYMOUEQZHQYODQT-UHFFFAOYSA-O
XLogP2.36
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide
CID 117072294
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
3,5-dibromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 107980005
2,5-dibromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 114369877
4-bromo-N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]benzamide
CID 4805536
4-bromo-N-(3-bromo-4-hydroxyphenyl)benzamide
CID 3482679
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
4-bromo-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16896591
4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657966
4-bromo-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7526321
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide?
The IUPAC name of 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide (CID 117071799) is 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide?
The canonical SMILES for 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide is O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide?
The InChIKey is YMOUEQZHQYODQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrN2O/c18-15-4-1-13(2-5-15)17(21)20-16-6-3-12-7-9-19-10-8-14(12)11-16/h1-6,11,19H,7-10H2,(H,20,21)/p+1.
What are the key properties of 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide?
4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide has a molecular weight of 346.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide is sourced from PubChem (CID 117071799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).