(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid

C12H15NO2 — CID 91212770

IUPAC(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
SMILESC[C@@H]1CNCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15NO2/c1-8-7-13-5-4-9-2-3-10(12(14)15)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyRJKXFOYCMNGRMM-MRVPVSSYSA-N
MW205.26 g/mol
LogP1.63
Rot. Bonds1

About (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid

(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid (PubChem CID 91212770) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
PubChem CID91212770
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
SMILESC[C@@H]1CNCCc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15NO2/c1-8-7-13-5-4-9-2-3-10(12(14)15)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyRJKXFOYCMNGRMM-MRVPVSSYSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
CID 69248812
N-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 11300878
N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 159143728
(5S)-5-methyl-N-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 69247574
(5S)-5-methyl-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 69248348
7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10465263
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23652278
5-methyl-7-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11310932
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 143007161
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 130607773
(5R)-5-methyl-7-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 69441427
1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 83963307

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid?
The IUPAC name of (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid (CID 91212770) is (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid is C[C@@H]1CNCCc2ccc(C(=O)O)cc21.
What is the InChIKey of (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid?
The InChIKey is RJKXFOYCMNGRMM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-7-13-5-4-9-2-3-10(12(14)15)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid?
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid is sourced from PubChem (CID 91212770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).