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

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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).