7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H13BrClNOS — CID 107964552

IUPAC7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3csc(Br)c3)ccc2N1
InChIInChI=1S/C15H13BrClNOS/c16-13-7-11(8-20-13)15(17)10-4-5-12-9(6-10)2-1-3-14(19)18-12/h4-8,15H,1-3H2,(H,18,19)
InChIKeyHHUIJPPROKBPRR-UHFFFAOYSA-N
MW370.70 g/mol
LogP5.11
Rot. Bonds2

About 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 107964552) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID107964552
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC Name7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3csc(Br)c3)ccc2N1
InChIInChI=1S/C15H13BrClNOS/c16-13-7-11(8-20-13)15(17)10-4-5-12-9(6-10)2-1-3-14(19)18-12/h4-8,15H,1-3H2,(H,18,19)
InChIKeyHHUIJPPROKBPRR-UHFFFAOYSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
2-bromo-4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 107964507
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085451
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107955914
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 107964552) is 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(Cl)c3csc(Br)c3)ccc2N1.
What is the InChIKey of 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HHUIJPPROKBPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c16-13-7-11(8-20-13)15(17)10-4-5-12-9(6-10)2-1-3-14(19)18-12/h4-8,15H,1-3H2,(H,18,19).
What are the key properties of 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 370.70 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 107964552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).