8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid

C13H16ClNO3 — CID 82625518

IUPAC8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
SMILESCOc1cc2c(cc1Cl)N(C)CCCC2C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15-5-3-4-8(13(16)17)9-6-12(18-2)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyRVVLEXOAIZJHPW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.75
Rot. Bonds2

About 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid

8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid (PubChem CID 82625518) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
PubChem CID82625518
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
SMILESCOc1cc2c(cc1Cl)N(C)CCCC2C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-15-5-3-4-8(13(16)17)9-6-12(18-2)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyRVVLEXOAIZJHPW-UHFFFAOYSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910796
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
(4S)-7-methoxy-6-methyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 132934584
4-(4-chloro-2,5-dimethoxyphenyl)-N-cycloheptylpiperazine-1-carboxamide
CID 113110644
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 34424370
8-chloro-7-methoxy-N,1,5-trimethyl-3,4-dihydro-2H-1-benzazepin-5-amine
CID 82625398
(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71405237
N-(4-chloro-2,5-dimethoxyphenyl)-4-cycloheptylpiperazine-1-carboxamide
CID 113110561
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The IUPAC name of 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid (CID 82625518) is 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid is COc1cc2c(cc1Cl)N(C)CCCC2C(=O)O.
What is the InChIKey of 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
The InChIKey is RVVLEXOAIZJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15-5-3-4-8(13(16)17)9-6-12(18-2)10(14)7-11(9)15/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid?
8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid is sourced from PubChem (CID 82625518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).