methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate

C18H13ClFNO2 — CID 13271774

IUPACmethyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate
SMILESCOC(=O)C1C=CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H13ClFNO2/c1-23-18(22)13-8-9-21-17(14-4-2-3-5-16(14)20)15-10-11(19)6-7-12(13)15/h2-10,13H,1H3
InChIKeyIMMIPGSTKXCBSH-UHFFFAOYSA-N
MW329.76 g/mol
LogP4.10
Rot. Bonds2

About methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate

methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate (PubChem CID 13271774) has the molecular formula C18H13ClFNO2 and a molecular weight of 329.76 g/mol. Its IUPAC name is methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate
PubChem CID13271774
Molecular FormulaC18H13ClFNO2
Molecular Weight329.76 g/mol
Exact Mass329.06
IUPAC Namemethyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate
SMILESCOC(=O)C1C=CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C18H13ClFNO2/c1-23-18(22)13-8-9-21-17(14-4-2-3-5-16(14)20)15-10-11(19)6-7-12(13)15/h2-10,13H,1H3
InChIKeyIMMIPGSTKXCBSH-UHFFFAOYSA-N
XLogP4.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (9R)-2-chloro-9H-fluorene-9-carboxylate
CID 76968611
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
methyl 7-fluoro-1H-indene-1-carboxylate
CID 175481082
N-(4-chloro-2-methylphenyl)-5-(2-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392339
methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170208520
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4076202
methyl (1S,3S)-3-(2-bromo-4-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1-carboxylate
CID 165178855
methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
CID 70506085

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate?
The IUPAC name of methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate (CID 13271774) is methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate.
What is the SMILES notation for methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate?
The canonical SMILES for methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate is COC(=O)C1C=CN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate?
The InChIKey is IMMIPGSTKXCBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO2/c1-23-18(22)13-8-9-21-17(14-4-2-3-5-16(14)20)15-10-11(19)6-7-12(13)15/h2-10,13H,1H3.
What are the key properties of methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate?
methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate has a molecular weight of 329.76 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-1-(2-fluorophenyl)-5H-2-benzazepine-5-carboxylate is sourced from PubChem (CID 13271774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).