[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate

C18H15BrClF2NO3 — CID 137374070

IUPAC[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClF2NO3/c19-12-3-1-11(2-4-12)16(24)26-10-17(25)14-9-13(20)5-6-15(14)23-8-7-18(17,21)22/h1-6,9,23,25H,7-8,10H2/t17-/m0/s1
InChIKeyQSMHXSQUHRHTEQ-KRWDZBQOSA-N
MW446.68 g/mol
LogP4.60
Rot. Bonds3

About [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate

[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate (PubChem CID 137374070) has the molecular formula C18H15BrClF2NO3 and a molecular weight of 446.68 g/mol. Its IUPAC name is [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate
PubChem CID137374070
Molecular FormulaC18H15BrClF2NO3
Molecular Weight446.68 g/mol
Exact Mass444.99
IUPAC Name[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrClF2NO3/c19-12-3-1-11(2-4-12)16(24)26-10-17(25)14-9-13(20)5-6-15(14)23-8-7-18(17,21)22/h1-6,9,23,25H,7-8,10H2/t17-/m0/s1
InChIKeyQSMHXSQUHRHTEQ-KRWDZBQOSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate with MolForge

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Related Compounds

(5S)-7-chloro-4,4-difluoro-5-(hydroxymethyl)-2,3-dihydro-1H-1-benzazepin-5-ol;hydrochloride
CID 137373477
[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 137373516
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate
CID 170250485
(5-bromo-3-methyl-1,2-dihydroindol-3-yl)methyl acetate
CID 90124476
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
2-(5-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 103052290
2-(5-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-indol-6-yl)ethanone
CID 103052472
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373451
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
(3R)-5-bromo-3-(5-chloro-2-hydroxyphenyl)-3-hydroxy-1H-indol-2-one
CID 7353938
7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate (CID 137374070) is [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate is O=C(OC[C@]1(O)c2cc(Cl)ccc2NCCC1(F)F)c1ccc(Br)cc1.
What is the InChIKey of [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate?
The InChIKey is QSMHXSQUHRHTEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15BrClF2NO3/c19-12-3-1-11(2-4-12)16(24)26-10-17(25)14-9-13(20)5-6-15(14)23-8-7-18(17,21)22/h1-6,9,23,25H,7-8,10H2/t17-/m0/s1.
What are the key properties of [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate?
[(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate has a molecular weight of 446.68 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 137374070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).