(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H14BrN3O2S — CID 29137283

IUPAC(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H14BrN3O2S/c19-13-8-5-12(6-9-13)17-21-22-18(24-17)25-15-10-7-11-3-1-2-4-14(11)20-16(15)23/h1-6,8-9,15H,7,10H2,(H,20,23)/t15-/m1/s1
InChIKeyCFNXNQCVGNRUPP-OAHLLOKOSA-N
MW416.30 g/mol
LogP4.54
Rot. Bonds3

About (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 29137283) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID29137283
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H14BrN3O2S/c19-13-8-5-12(6-9-13)17-21-22-18(24-17)25-15-10-7-11-3-1-2-4-14(11)20-16(15)23/h1-6,8-9,15H,7,10H2,(H,20,23)/t15-/m1/s1
InChIKeyCFNXNQCVGNRUPP-OAHLLOKOSA-N
XLogP4.54
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134678
(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 42945292
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 29137283) is (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CFNXNQCVGNRUPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c19-13-8-5-12(6-9-13)17-21-22-18(24-17)25-15-10-7-11-3-1-2-4-14(11)20-16(15)23/h1-6,8-9,15H,7,10H2,(H,20,23)/t15-/m1/s1.
What are the key properties of (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 416.30 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 29137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).