(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H14BrNO — CID 129404868

IUPAC(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyFXABWJALRYGMOR-AWEZNQCLSA-N
MW316.20 g/mol
LogP4.12
Rot. Bonds1

About (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 129404868) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID129404868
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1
InChIKeyFXABWJALRYGMOR-AWEZNQCLSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 129404868) is (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is FXABWJALRYGMOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)18-16(14)19/h1-6,8-9,14H,7,10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 316.20 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 129404868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).