8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

C25H30BrN3O2 — CID 144684363

IUPAC8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC.Cc1ccc(Cc2c[nH]c(C(N)=O)c2)cc1.O=C1CCCc2ccc(Br)cc2N1
InChIInChI=1S/C13H14N2O.C10H10BrNO.C2H6/c1-9-2-4-10(5-3-9)6-11-7-12(13(14)16)15-8-11;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8;1-2/h2-5,7-8,15H,6H2,1H3,(H2,14,16);4-6H,1-3H2,(H,12,13);1-2H3
InChIKeyVSYZSRJJDQXDLY-UHFFFAOYSA-N
MW484.44 g/mol
LogP5.76
Rot. Bonds3

About 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 144684363) has the molecular formula C25H30BrN3O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID144684363
Molecular FormulaC25H30BrN3O2
Molecular Weight484.44 g/mol
Exact Mass483.15
IUPAC Name8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCC.Cc1ccc(Cc2c[nH]c(C(N)=O)c2)cc1.O=C1CCCc2ccc(Br)cc2N1
InChIInChI=1S/C13H14N2O.C10H10BrNO.C2H6/c1-9-2-4-10(5-3-9)6-11-7-12(13(14)16)15-8-11;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8;1-2/h2-5,7-8,15H,6H2,1H3,(H2,14,16);4-6H,1-3H2,(H,12,13);1-2H3
InChIKeyVSYZSRJJDQXDLY-UHFFFAOYSA-N
XLogP5.76
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57076404
N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557394
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
4-bromo-2-fluoro-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)benzamide
CID 154848500
8-[2-(propan-2-ylamino)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164924976
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde
CID 23558916
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 91147283
7-(2-aminoethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82190756
2-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetic acid
CID 59398387
(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate
CID 166298383
N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 46282286
7-amino-6-[(4-methylphenyl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43449799

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide (CID 144684363) is 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide is CC.Cc1ccc(Cc2c[nH]c(C(N)=O)c2)cc1.O=C1CCCc2ccc(Br)cc2N1.
What is the InChIKey of 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VSYZSRJJDQXDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C10H10BrNO.C2H6/c1-9-2-4-10(5-3-9)6-11-7-12(13(14)16)15-8-11;11-8-5-4-7-2-1-3-10(13)12-9(7)6-8;1-2/h2-5,7-8,15H,6H2,1H3,(H2,14,16);4-6H,1-3H2,(H,12,13);1-2H3.
What are the key properties of 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide?
8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one;ethane;4-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 144684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).