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

C16H15NO2 — CID 129404884

IUPAC(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C16H15NO2/c18-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)17-16(14)19/h1-6,8-9,14,18H,7,10H2,(H,17,19)/t14-/m0/s1
InChIKeyANBBJRBJTDIVFE-AWEZNQCLSA-N
MW253.30 g/mol
LogP3.06
Rot. Bonds1

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

(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 129404884) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID129404884
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@H]1c1ccc(O)cc1
InChIInChI=1S/C16H15NO2/c18-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)17-16(14)19/h1-6,8-9,14,18H,7,10H2,(H,17,19)/t14-/m0/s1
InChIKeyANBBJRBJTDIVFE-AWEZNQCLSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 129404884) is (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1c1ccc(O)cc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is ANBBJRBJTDIVFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO2/c18-13-8-5-11(6-9-13)14-10-7-12-3-1-2-4-15(12)17-16(14)19/h1-6,8-9,14,18H,7,10H2,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 253.30 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 129404884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).