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

C17H17NO3 — CID 70047231

IUPAC(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16-/m0/s1
InChIKeyKBPUICUMLVPHTL-HOCLYGCPSA-N
MW283.33 g/mol
LogP2.33
Rot. Bonds2

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

(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 70047231) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID70047231
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16-/m0/s1
InChIKeyKBPUICUMLVPHTL-HOCLYGCPSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612122
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70361848
3-hydroxy-4-(4-methoxyphenyl)-7-methylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14821766
7-chloro-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612102
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate
CID 14277611
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 11047478
(3R)-3-bromo-3,4-dihydro-1H-quinolin-2-one
CID 86317576
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 70047231) is (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KBPUICUMLVPHTL-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 283.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 70047231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).